Grant Agreement No: 760173 Ref.

Ares(2021)1895174 - 16/03/2021

Materials Modelling Marketplace for Increased Industrial Innovation

Grant Agreement No: 760173

H2020-NMBP-25-2017

Advanced Materials and Nanotechnologies

D3.1 Software Solutions Service

Deliverable Report
Deliverable No. D3.1
Deliverable Name Software Solutions Service
WP no. and title WP3 Knowledge & Translation Services
Task no. and title T3.1 Information services on models and software
solutions
Dissemination level:1 PU Type:2 OTHER
Due delivery date 31.12.2018 Actual delivery date 20.01.2021
(first version)
31.12.2020
(final version)
Lead beneficiary ACCESS
Contributing Fraunhofer
beneficiaries
Authors Georg J. Schmitz, Youness Bami,
Yoav Nashon, Dirk Helm

1
Please use the same as in the DoA. PU = Public, fully open, e.g. web. CO = Confidential, restricted under conditions set out in
Model Grant Agreement. CI = Classified, information as referred to in Commission Decision 2001/844/EC.
2
Please use the same as in the DoA. R: Document, report (excluding the periodic and final reports). DEM: Demonstrator, pilot,
prototype, plan designs. DEC: Websites, patents filing, press & media actions, videos, etc. OTHER: Software, technical
diagram, etc.
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Document history
Version Date Author(s) Comments
0.1 03.12.2018 Georg J. Schmitz, First version
Youness Bami
0.2 14.01.2019 Georg J. Schmitz Revision and up-dates
0.3 05.01.2021 Georg J. Schmitz Major up-date
especially on
ontologies
0.8 09.01.2021 Yoav Nahshon Added figures on
implementation
0.9 18.01.2021 Georg J. Schmitz Final Draft
1.0 25.01.2021 Dirk Helm Final version

Contact Information
Project Website: http://the-marketplace-project.eu
Project Email: [email protected]
Coordinator Dirk Helm
Coordinating Fraunhofer Institute for Mechanics of Materials IWM
Organization Woehlerstr. 11
79108 Freiburg
Germany

Phone:+ 49 761 5142-158 Fax +49 761 5142-503

Email: [email protected]

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Contents
D3.1 Software Solutions Service ................................................................................ 1
Contents ..................................................................................................................... 3
1 Executive summary ............................................................................................. 5
2 Introduction and Objectives ................................................................................. 5
3 Initial List of Software Solutions ........................................................................... 5
3.1 ICMEg questionnaire ..................................................................................... 6
3.2 Handbook of Software Solutions for ICME .................................................... 7
4 Ontology for Software .......................................................................................... 7
4.1 Relations to EMMO and EVMPO ontologies ................................................. 7
4.2 The Software OWL file ................................................................................ 10
4.3 Metadata for Software ................................................................................. 11
4.3.1 General information on Software Code – the SWcard .......................... 11

4.3.2 Vendor Information ............................................................................... 12

4.3.3 Software requirements .......................................................................... 13

4.3.4 Software performance ........................................................................... 13

4.3.5 Software Documentation ....................................................................... 13

4.3.6 Software specific metadata (for instances of software) ......................... 13

4.3.7 Information on models underlying the Software .................................... 14

4.3.8 Information on software purpose........................................................... 14

4.3.9 User assessments ................................................................................ 16

5 Web Front End .................................................................................................. 16

5.1 Architecture ................................................................................................. 17
5.2 Implementation ............................................................................................ 17
5.2.1 Software Registration Page .................................................................. 17

5.2.2 Software Search Page .......................................................................... 20

5.2.3 Software Result Page ........................................................................... 22

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5.2.4 Software Assessment Page .................................................................. 24

6 Additional Material ............................................................................................. 24

7 References ........................................................................................................ 25
8 Appendix ........................................................................................................... 26
8.1 List of continuum codes at the process scale .............................................. 26
8.2 List of continuum codes for primary shaping processes .............................. 27
8.3 List of codes for forming simulations (24xx) ................................................ 32
8.4 List of codes for heat treatment simulations (24xx) ..................................... 34
8.5 List of codes for welding/joining simulations (25xx) ..................................... 35
8.6 List of codes for thick film coating processes (26xx) .................................... 37
8.7 List of codes for thin film coating processes (27xx) ..................................... 38
8.8 List of codes for machining simulations (28xx) ............................................ 44
8.9 List of codes for fatigue simulations (29xx) .................................................. 45
8.10 List of codes for corrosion simulations (21xx) .......................................... 46
8.11 List of codes for recycling (to be allocated to 4xxx) .................................. 48
8.12 List of codes at the microstructure scale (continuum) (3xxx) .................... 49
8.13 List of thermodynamic codes and databases (continuum) (4xxx) ............. 53
8.14 List of discrete model codes (5xxx) .......................................................... 57
List of discrete dislocation dynamics DDD model codes (52xx) ........................ 57

List of MD/MC model codes (53xx).................................................................... 57

List of electronic structure codes (with origin Quantum Chemistry)(54xx) ......... 60

List of electronic structure codes (with origin Solid State Physics)(54xx) .......... 62

8.15 List of homogenisation tools (6xxx) .......................................................... 65

8.16 List of meshing and visualisation tools (7xxx) .......................................... 71
8.17 Simulation Platforms (8xxx) ...................................................................... 80

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1 Executive summary
Scope of this deliverable is to provide an information service on models and software
solutions. The current implementation of this software information service comprises about
600 different, pre-registered software tools including some of their respective metadata. The
service allows for registering, editing, querying and assessing software solutions using the
web front end implemented in the KnowledgeApp being designed in Task 1.8 (Deliverable
1.8) and being integrated into the overall MarketPlace platform in Task 4.2. The most
relevant feature of this software solution service is the possibility to search for codes/tools
matching a specific ManufacturingProcess and/or a specific material and/or a specific model.

2 Introduction and Objectives

Information on models and software solutions addresses one of the main challenges of
industry, namely to allow industry to know what exists and find the risks and gains of
materials modelling and associated resources. The goal of this task is to provide a
searchable directory of models and software solutions. The initial database includes
metadata to fully describe software solutions including information on required resources,
links to SWOs,3 to modellers, and to education materials like tutorials and manuals. Known
risks and gains and available benchmarks for specific applications can be added during the
future operation of the service. The service allows any user registered to the MarketPlace to
query the existing database, to extend the repository with new entries for new codes, or for
assessments and editing of already listed codes. The overall outcome of this deliverable is
an information service on models and on available software solutions including their
underlying resources like software manuals and video tutorials.

3 Initial List of Software Solutions

An initial list of software solutions being collected in previous and in ongoing actions covering
all models and communities (e/a/m/c) has been compiled on the basis of previous activities
(especially EMMC-CSA and ICMEg) as depicted below. This list is also available as excel
sheets (see appendix). The current document integrates these data into a broader semantic
context as developed in the EMMO and EVMPO ontologies (see section 4)

3 SWO: Software owners

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3.1 ICMEg questionnaire

An initial list of different software tools has been compiled in the frame of the ICMEg project
[ICMEg] in form of two questionnaires:

Fig.1 : Questionnaires being used in the ICMEg project [ICMEg]

to collect information about available software in the area of ICME.
Left:https://docs.google.com/forms/d/e/1FAIpQLScscv2veLK-2XeRBXw10dmoWhxSmCxgtl3sE5EAfvysLewQzw/viewform
Right: https://docs.google.com/forms/d/e/1FAIpQLSd2bRgMoBzh0-dlAUs1SDOrw37SnrmfaWi863nThxFZMbvJAQ/viewform

Fig.2: Excerpt of the list of simulation tools compiled

in the Market Study of Simulation Software. Shown is
a list of tools used in the area of casting and
solidification. All other types of processes have
similar listings in this questionnaire.

These lists have been merged and complemented with the list of tools being compiled in the
Handbook of Software Solutions [see section 3.2] towards an initial list of software tools to
populate the MarketPlace Software Solutions Service with a number of pre-registered tools.

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3.2 Handbook of Software Solutions for ICME

A very large number of software codes in the area of ICME have been compiled in the
Handbook of Software Solutions for ICME4. The full structured list of about 600 codes is
given in the appendix of the present document. The codes in this book are categorized by
four digit Classification ID’s according to their application area as follows

2xxx for process scale codes

22xx primary shaping codes
The codes for primary shaping 22xx have been further classified into the following sub-
categories:
2210 crystal growth/solidification
2220 casting
2221 flow solver
2222 solidification
223x sintering
224x additive manufacturing
225x plastics processing…
226x remelting/refining ESR/VAR

In a similar way, microstructure codes (3xxx), thermodynamic codes (4xxx), e/a/m codes
(5xxx), homogenisation (post-processing) codes (6xxx), meshing/visualisation codes (7xxx)
and simulation platforms (8xxx) were categorized with respective IDs. This basic
classification scheme has been adapted to the software ontology being described in the
following sections.

4 Ontology for Software

4.1 Relations to EMMO and EVMPO ontologies

The KnowledgeApp is designed on the basis of ontologies (see D 1.8) which themselves are
embedded into al larger context of upper level ontologies (e.g. the European Materials &
Modelling Ontology EMMO) and mid-level ontologies like the European Virtual Marketplace
Ontology (EVMPO). Purpose and status of the EVMPO as a joint ontology work of the
VIMMP and MARKETPLACE consortia is to

4 G.J.Schmitz and U.Prahl (eds) Handbook of Software Solutions for ICME, Wiley VCH, Weinheim
(2016), ISBN 978-3-527-33902-0
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• provide an upper ontology (a most abstract level),

• provide marketplace-level ontologies (e.g., “training”, “validation”, ”software” …),
• provide subdomain-specific ontologies (e.g., “particle-based dynamics”, “continuum”).

The guideline is to be transparent and open in all aspects and to become interoperable,
ideally by using the same ontologies being jointly agreed on by both consortia. This is best
achieved by starting with an agreement on the EVMPO upper ontology as described in the
following.
This ontology framework – EMMO and EVMPO – provides the basis for the formulation of
the software ontology being depicted in the present deliverable and forming the basis for the
software solutions service.
The EVMPO upper ontology provides a structure for the marketplace-level ontologies by
formulating fundamental paradigmatic categories which correspond to irreducible terms that
are constitutive to the virtual-marketplace paradigm. The recommendation to developers of
marketplace-level and subdomain-specific ontologies is to stay as close as possible to the
present upper ontology structure. Consistency with the European Materials Modelling
ontology (EMMO) and EVMPO is a requirement for all components of the joint European
Virtual Marketplace Framework.

Terms being not closely related to the virtual marketplace paradigm itself, but presumably
occurring somewhere in the semantic web (elements from the periodic table, academic
qualification of experts, etc.), are non-paradigmatic. The EVMPO upper ontology which is
given by EVMPO introduces one fundamental non-paradigmatic category denoted as
“annotation”. Following list and definitions of the fundamental categories are proposed by the
two Marketplace projects:

Paradigmatic categories:
(1) assessment, i.e., proposition on accuracy, performance, or trust in
something/someone
(2) calendar_event; by definition, evmpo:calendar_event is equivalent to ical:Vevent
from the W3C iCalendar ontology with Time Zones as Datatypes (also known as
ICALTZD)
(3) communication, i.e., message or action that is communicated by a stakeholder
(4) information_content_entity; by definition, evmpo:information_content_entity is
equivalent to iao:information_content_entity from the Information Artifact Ontology

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document is a direct subclass of the iao:information_content_entity in the Information

Artifact Ontology
(5) infrastructure, i.e., virtual-marketplace infrastructure including DB, hardware,
software
(6) material; by definition, evmpo:material is equivalent to emmo:material
(7) model; by definition, evmpo:model is equivalent to emmo:model
(8) process; i.e., temporal evolution of one or multiple entities
(9) product, i.e., any good or service, marketed off-site or on the virtual marketplace
(10) property; by definition, evmpo:property is equivalent to emmo:property
(11) role; by definition, evmpo:role is equivalent to emmo:role
(12) simulation, i.e., simulation workflow (including a single simulation as special case)
(13) stakeholder, i.e., individual, institution, or group related to a virtual marketplace

Non-paradigmatic category:

(a) annotation, i.e., non-paradigmatic aspect associated with an entity covered by

EVMPO

Fig.3 : Screenshot of the EVMPO ontology and

its relation to EMMO. Software is defined as a
subclass of “EMMO model“ (being the same as
“EVMPO model”) and also as a sub-class of
EVMPO:Product.

The most relevant points of contact to this ontological framework being depicted in the
present deliverable and being used in the Software Solutions Service are (EMMO based):
 Model
 Material
 Process ManufacturingProcess
and – EVMPO specific – :

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 Assessment
 InformationContentEntity  Document

4.2 The Software OWL file

The software ontology file software.owl in a first step classifies the software into the different
model classes (according to [RoMM] and [CWA]) being addressed by the different simulation
tools. It further provides additional classes for pre- and post-processing software (e.g.
visualisation, meshing, etc), for simulation workflows (orchestration), for databased software
tools, and for operating systems:

Fig.4 : The basic software ontology file structure

The individual software tools are listed as classes (not as instances) below the different
categories with the example of continuum software tools being expanded below:

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Fig. 5: The continuum software branch of the

software.owl with modelling tools having a
“casting” process as their purpose being
expanded.

Deviating from the RoMM, the sub classification of continuum models here does not further
proceed via the underlying physics_based_model (see RoMM and CWA), but follows an
application/purpose oriented scheme matching the typical industrial production processes,
(ManufacturingProcess.owl). Each Software package opens up an own class in view of its
functionality. Individual instances would be the software in a dedicated built version, using
different modules, for a specific operating system, for a specific hardware architecture etc.

4.3 Metadata for Software

Similar to the vcard (subclass of evmpo:document) describing attributes and contact details
of a person, a SWcard (subclass of evmpo:document) is introduced here describing
attributes of a software code like general information, vendor information etc.

4.3.1 General information on Software Code – the SWcard

The SWcard is an evmpo:document comprising following information:
DateFirst (date of creation of dataset)
DateLast (date of last modification of dataset)
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SW_Accronym
SW_FullName
SW_Logo
SW_Description:
SW_Purpose
SW_Website
SW_LicenseType (open source, GPL, open access, commercial,…)
SW_Model_base: the model underlying the Software is given by its classifcation
SW_addon_Modules
SW_APIs
SW_IO_file_formats
SW_ProgrammingLanguage:

The SW_Purpose is specified by the ontological relation: Software “hasTarget” some

“process” or some “material”, with the terms “process” and “material” being specified below:

Fig. 6: The defined properties for a SWCARD

4.3.2 Vendor Information

Software may be directly distributed by the software owner or by authorized agents/vendors.
The vendor part of the SWcard comprises
SW_owner
SW_vendor
SW_Contact
SW_contact_vCard
Website_Vendor

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4.3.3 Software requirements

A class SoftwareRequirements is foreseen already now and in future may contain e.g.
HardwareRequirements or OS_Requirements, recommended memory size, number of
processors and much more.

4.3.4 Software performance

A class SoftwarePerformance is foreseen already now and in future may contain e.g.
characteristics like a typical time for simulation, the maximum time for a simulation,
information on benchmark simulations and much more.

4.3.5 Software Documentation

The metadata about SoftwareDocumentation comprise information about tutorial, webinars,
manuals etc.:
 Website_General
 Website_Manuals
 Website_Examples
 Website_DemoVersion
 Website_Training
 Website_Tutorials
All these are classified below the EVMPO class “InformationContentEntity” and the subclass
EVMPO:Document (for Manuals). They are related to the software ontology by the relation
“Software hasPart some Documentation”

4.3.6 Software specific metadata (for instances of software)

The following metadata allow the identification of individual instances of a specific software
tool:
 VersionID
 CompilationDate
 CompilerVersion
 Compiler
 LinkDate
 BuildDate
 OperatingSystem (Windows, Linux, other)
 ProcessorArchitecture
 32/64bit
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 Parallelization y/n ; type e.g. OpenMP

4.3.7 Information on models underlying the Software

The relation software “isBasedon” some model currently is only implicitly and only coarse
grained coded by classifying the software tools into ContinuumModellingSoftware,
AtomisticModellingSoftware etc. within in the software.owl:

Fig.7: Model: by definition, evmpo:model is

equivalent to emmo:model (screenshot from
EMMO.owl)

The granularity of the model classification in future can be further refined according to RoMM
as follows by introducing a relation “Software isBasedon some Model” and using the
“model.owl” :

Fig. 8: Excerpt of the Model.owl with the

refined branch of continuum models
being expanded. Definition and
classification of the models strictly follows
the nomenclature in the RoMM [RoMM].

4.3.8 Information on software purpose

The purpose of materials modelling software in general is to describe, to understand, to
predict, and eventually to optimize a Material and/or its ManufacturingProcess. Thus there
is a necessity to describe these functionalities in order to make suitable software tools

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discoverable. Two ontologies –one for “ManufacturingProcess” and one for “Material” have
been developed in this context and are shortly reviewed here.

As any production process alters the state of a material or a component or a system (i.e. of
at least one emmo:engineered_entity) a ManufacturingProcess is a subclass of
emmo:change. Manufacturing processes are further classified in a standardized way
according to the German industrial norm classifying ManufacturingProcesses [DIN 8580]
resulting in following taxonomy/ontology for ManufacturingProcess:

Fig. 9: Excerpt of the ManufacturingProcess

ontology. The terms used in this ontology allow
the specification of a software purpose resp. a
target of the use of the software like “Software
hasTarget CastingProcess”. Software tools may
target one or more different manufacturing
processes.

Material (equivalent to emmo:material) is further first classified according to their –phase-

state (at ambient conditions) matching the emmo:state class definition (see also [STAM]).
Further classification is preliminary and essentially relates to bond types (metallic bonds for
metals and alloys, ionic bonds for ceramics etc. The material.owl looks as follows:

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Fig. 10: Excerpt of the material.owl.

The relation “Software hasTarget some
material” allows to query for a software
focusing on a specific class (e.g.
metals/alloys) or only a subclass (e.g. Al-
alloys) of materials. Software tools may
target one or more different material
classes.

4.3.9 User assessments

Further metadata are implemented into the SWcard allowing specification of user
experience and user assessments. These address other ontologies within the
MarketPlace Semantic System (EVMPO):

SW_user_rating is a direct subclass of user_rating which itself is a direct subclass of

evmpo: assessment. It is an extensive textual description of a user’s experience when using
the specific software

SW_user_rating_symbolic is a short symbolic description of a user’s experience when

using a specific software. It takes ranges from 0 (bad) to 5 (excellent, “5 stars”).

5 Web Front End

The front end of the Software Solutions Service was implemented by Fraunhofer as a part of
the much more comprehensive KnowledgeApp. The KnowledgeApp in general can store and
search different kind of knowledge and is not limited to an information service on models and
software solutions. The capabilities and implementation of the KnowledgeApp is described
elsewhere and will be shortly highlighted in the following with a focus on software solutions.

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Fig. 11: Front end of the KnowledgeAPP for the functionality of “creating” a knowledge item.
Software Solutions as depicted in the present deliverable
are a particular example of a knowledge item.

5.1 Architecture
The architecture of the KnowledgeApp is described in full detail in D1.8. Only a short
summary of specific aspects related to the software services and especially to the
software.owl thus are summarized in the following sections.

5.2 Implementation
The web front end components allow stakeholders (end users, SWOs, Modellers) to
generate new entries, to update their existing records for software tools, to search for
software solutions and to allow for solicited user feedback. The web-pages being generated
to provide these different functionalities are detailed in the following.

5.2.1 Software Registration Page

This page allows adding new software tools to an existing catalogue. Any user being
registered as a software owner to the MarketPlace will be allowed to add his/her software to
the catalogue. The page requires entries to be made for all metadata being specified in the
software ontology in order to formally register the new software and especially has to relate
any tool being registered to its targets in terms of Material and ManufacturingProcess:

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Fig. 12: Specification of the “Material”-targets of a

software in terms of the materials being
addressed by it. This graphical example depicts
the Material-”targets” of the MICRESS software
(www.micress.de, red) and of the SimPartix
software (www.simpartix.com, blue) , which both
are used in the use case 1 of MarketPlace
targeting additive manufacturing of superalloy
components.

In the same way, the ManufacturingProcesses being targeted by a software tool can be
specified based on the ManufacturingProcess ontology:

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Fig. 13: The ManufacturingProcess ontology

comprises numerous subclasses. A graphical
representation of the large amount of possible
selections is hard to make in a static picture. As
an example the MICRESS software targets
following ManufacturingProcesses (all terms are
defined as classes/subclasses in the ontology):
class:Joining
subclasses: Soldering, Welding
class:Coating:
subclasses: DepositionWelding,
DepositionSoldering, ThermalSpraying
class: PrimaryShaping:
AdditiveManufacturing
fromLiquidState (all subclasses except
Pyrolysis and Foaming)
Class:PropertyChangeProcess
subclass HeatTreatment: all subclasses

The registration of these software targets has been implemented as a tick-box selection into
the Software Registration page. A first example of a registered software is shown in the
following screen shot:

Fig. 14: Basic sketch of a software being

registered to the knowledge service.
Cleary visible are the different targets of
the software in terms of “targeted
material”, “targeted manufacturing
process” and “underlying method/model”.

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Especially in the early operation of the software services it may occur that the active ontology
does not provide all options being required by a SWO to adequately describe his software
product. In this case an amendment procedure for the ontology becomes necessary. Such a
procedure is generic also to all other ontologies used in the KnowledgeAPP and is described
in D 1.8 on “Knowledge Services Architecture.”
Presently the data about the software are stored as instances in the ontology. The software
information could in future be handled more flexible if the data of the software are saved in a
ontology-based database. In this case only the classes are part of the ontology while the
software information is separated (similar to the FOAF ontology). This is seen as non-critical
for the time being as the amount of data to be stored per software tool is sparse and can well
be handled by the ontology itself by now. The idea of a separate storage however represents
an interesting option for a future release of the KnowledgeAPP.

5.2.2 Software Search Page

This page provides options to search the software database. Initial search criteria are
e.g.
 Name of the Software
 ManufacturingProcess being targeted by the software
 Materials being addressed by the software
 Models underlying the software

While a free text entry option is foreseen, the search essentially is performed in the
software ontology and by looking up its instances. Similar to the registration of the
software by tick-boxing the respective ontology terms, also the queries can be refined
in the same way by narrowing down the request by selecting only the relevant parts
of the Materials and ManufacturingProcess ontologies. An example is the search for
information on “Additive manufacturing of IN718 superalloy components (Use Case 1
in MarketPlace). The targeted manufacturing process accordingly would be “additive
manufacturing” and the targeted Material would be a “Ni-Based alloy”. The term
“superalloy” is not yet specified in the current ontology and would need the
introduction of a sub-class to Ni-Based alloys. In terms of the “Material”-target all
codes will be returned as a result, which target a super-class of Ni-Based alloys like
e.g. metallic alloys (e.g. MICRESS) or even higher classes like “multiphase solids”
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(e.g. SimPARTIX). The request of having a target “additive manufacturing” for the
manufacturing process will further narrow down the result list (with both SimPARTIX
and MICRESS still being returned as a matching result). Eventually specifying a
ContinuumPhaseFieldModel as an underlying model will select only MICRESS out of
these two examplaric entries in the catalogue, while selecting a
DiscreteParticleModel (subclass of AtomisticModel) would retain only the SimPARTIX
tool. The entire current catalogue of about 600 different tools may be considered as
“pre-registered” and are “pre-classified” by the authors of the present deliverable. The
tools in the catalogue can be searched (i) by their name, (ii) by their type, (iii) by their
underlying model, and (iv) by different ManufacturingProcess targets. Further
information and details on each of the codes – especially their suitability for specific
materials - has to be amended by the different SWO in the future.

Fig. 15: Classification of Software tools by their

type as specified in the software ontology.
Modelling Software can be further classified by
their targets in terms of Material,
ManufacturingProcess and by the underlying
Model

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Fig. 16: Example for a tick-box specification of a

search for a ModellingSoftware being from the
sub-class AtomisticModellingSoftware AND being
named Gromacs OR LAMMPS

Fig. 17: Return to search filter overview screen after ontology-conformal specification (Fig. 16) of the
software tools to be searched for. The software search is defined only by its name in this case.

5.2.3 Software Result Page

This page list all available information on each of the software codes matching the
query specified in 5.2.2 as shown in following screenshot:

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Fig 18: Search-result for a specific

software. Besides information on the
software “targets” (Material & Process)
and the underlying model, the results
page further returns e.g. the web-site
of the software code, a short
description and eventually any other
data provided by the SWO during
registration (button “further info”). The
community can add a “UserRanking”
being depicted as “five stars” in this
example (top right)

This type of search by now will only work for software tools which have been
registered with all their data and metadata and which have been fully classified in
view of their targets. The “pre-registered” catalogue by now only allows for a search
by name, by software type, by ManufacturingProcess and by ModelType (only coarse
grained: atomistic, electronic, mesoscopic and continuum). The underlying
classification has to be reviewed by the respective software owners in the long-term.
An examplaric search for continuum modelling tools in the area of CastingProcesses
will return all software codes being part of the catalogue and being used for
simulation of casting processes:

Fig. 19: Search result of a search

for continuum models for casting
process. A number of codes is
returned and the details of each of
the codes then can be inspected
similar to Fig.18. Note that the
specification of “Material” does
not affect the search results here,
because the Material target has
not been specified yet in the pre-
registered codes.

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5.2.4 Software Assessment Page

This page allows for user feedback on the different software tools. Each new
contribution/assessment from the stakeholder community will undergo a review process, first
by the MarketPlace partners, and later by all users of the platform to ensure no spam. The
SWOs who registered their software are allowed to respond to any feedback before it is
published. This service allows any stakeholder, especially software owners (SWO) to extend
the information on their software with additional items and maintain their own records on their
own tools. The respective ontology underlying this assessment procedure is shortly depicted
in section 4.3.9. Its implementation requires not only data about the software but also
information on the stakeholders performing this assessment. For this reason its full
implementation is part of the Task 3.2 on “communities”. Metadata allowing to store and
retrieve respective assessments for software tools are however already foreseen in the
software.owl depicted in the present deliverable. The user “rating stars” are indicated already
in Fig. 18.

6 Additional Material
The present deliverable is accompanied by following files which form integral part of the
document. The respective files are all available at
https://gitlab.cc-asp.fraunhofer.de/ontology/applications/marketplace/production-processes.
and documented along with a number of other ontologies in D 1.4.

Ontology name purpose of the ontology

Material provide Taxonomy for Materials

ProductionSystem Provide taxonomy as basis for ontology for ProductionSystems ;
develop towards ontology by providing relations between different
classes
ManufacturingProcess provide Taxonomy for Manufacturing Processes
EVMPO Provide an Interface Upper Ontology to enhance interoperability
between VIMMP and MARKETPLACE

Software provide Taxonomy for Software (core ontology for the D3.1)
Model provide Taxonomy for Models (used in D 3.1)

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 Grant Agreement No: 760173
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7 References
[RoMM] Review of Materials Modelling: https://emmc.info/romm6/

[CWA] G.J.Schmitz, V Carravetta, M. Luisier, A. Hashibon, G. Goldbeck, N. Konchakova, L.

Wang, W. Wenzel, D. Gao, H. A. Preisig, P. Asinari, J. Friis, J.C. Montaña, E. O'Reilly, E.
Ghedini, A. Franco, D. Beljonne, J. Cornil, D. Widanalage: “Materials modelling -
Terminology, classification and metadata” CWA Standard agreement CWA 17284:2018 (E),
COMITÉ EUROPÉEN DE NORMALISATION (CEN)

[DIN] German Norm for Manufacturing Processes (DIN 8580)

[EMMO] European Materials Modelling Ontology: https://emmc.info/category/emmo/

(Accessed Oct. 2020)

[EVMPO] M. Horsch, G.J.Schmitz et al.: European Virtual Market Place Ontology presented
at INTOP 2018, Freiburg Nov. 2018

[STAM] Georg J. Schmitz, Bernd Böttger, Markus Apel, Janin Eiken, Gottfried Laschet, Ralph
Altenfeld, Ralf Berger, Guillaume Boussinot & Alexandre Viardin: Towards a metadata
scheme for the description of materials – the description of microstructures, Science and
Technology of Advanced Materials 17:1(2016) 410-430,
DOI:10.1080/14686996.2016.1194166

[IAO] Information Artifacts Ontology: http://www.obofoundry.org/ontology/iao.html

[ICMEg] G. J. Schmitz & U. Prahl: “ICMEg – the Integrated Computational Materials

Engineering expert group – a new European coordination action”,
Integr. Mat. and Manuf. Innov. 3 (2014), 20–24 https://doi.org/10.1186/2193-9772-3-2

25
 Grant Agreement No: 760173

8 Appendix

8.1 List of continuum codes at the process scale

There is a large variety of available software codes and modelling tools at component scale. Independent on the dedicated application field and
method being used, three types of software can be distinguished:
- General Purpose codes
- Commercial codes
- Proprietary codes
General purpose (GP) codes – as the name implies – are not limited (or only to a certain extend) in terms of applicable problems. They enable
users to define a wide range of problems with respect to manufacturing processes at the component scale. Their biggest advantage is the
unbeatable flexibility. On the other hand they demand for very experienced users.
Commercial codes mostly make use of the same or similar solver solutions like GP codes but they are specialized for a single main application – in
the manufacturing areas this can be i.e.: commercial codes for primary shaping or plastic forming or welding or heat treatment or surface treatment
or machining applications. Specialization in this context means the best fit to the specific areas of application. Proprietary codes are most of the
time highly specialized solutions to cover one given process type or process chain of a company. They have nearly no flexibility to solve other
problems but may provide excellent output for the very specific application. Such codes are not available on the market. The Classification of the
processes essentially aligns with DIN 8580 classifying production processes
 Grant Agreement No: 760173

8.2 List of continuum codes for primary shaping processes

Crystal growth codes (221x)

SW Name of code Website of software Type of Short description/Typical applications/ Phenomena being treated
cat code

http://www.str- The CGSim (Crystal Growth Simulator) code is specialized for simulation of Czochralski (Cz), Liquid Encapsulated Czochralski (LEC), Vapor
2210 CGSim soft.com/products/CGSi Pressure Controlled Czochralski (VCz), and Bridgman growth.
m/
The FEMAG Czochralski software (FEMAG-CZ) is dedicated to the simulation of the Czochralski process (Cz, MCz, VCz, Kyropoulos).
https://www.femagsoft.c
2210 Femagsoft The FEMAG Directional Solidification software (FEMAG-DS) is dedicated to the simulation of the Directional Solidification process (DS, HEM,
om/
VB, VGF). The FEMAG Floating Zone (FEMAG-FZ): dedicated to the simulation of the Floating Zone process (FZ, PFZ)
CrysMAS is a program for global numerical simulation of Crystal growth processes in complex furnaces with axial or translational symmetry.
http://download.iisb.frau
CrysMAS CrysMAS is able to perform stationary and time-dependent simulations for furnaces heated by resistance as well as by inductive heaters. Fluid
2210 nhofer.de/downloads/Ma
CrysVUn, flow, inductive heating, different kinds of treated electromagnetic fields, alloy solidification can be considered.
nual/index.html
http://www.matheon.de/r
2210 KristMag esearch/show_project.a Research project on crystal growth in magnetic fields
sp?id=37
LeoCrystal is a software performing numerical Monte Carlo modeling of reaction on the surface of the growing crystal for illustrative educational
and research purposes in area of crystallization phenomena.
2210 LeoCrystal
It provides estimates for the influence of effective geometrical sizes of structure elements of the crystal and thermodynamic parameters of the
process on the topology and kinetics of the crystallization.

Casting codes (222x)

SW Name of code Website of software Type of Short description/Typical applications/ Phenomena being treated
cat code

AnyCasting (Casting) is based on the FDM method and allows analyzing the filling and solidification pattern during casting process like die-
casting, sand casting, investment casting and others
www.anycastsoftware.co AnyTX (Thermal Stress) draws on the FEM Method to predict the displacement and thermal stress distribution in the casting and in the mold
2220 AnyCasting Commercial
m during solidification and cooling.
ConCast (Continuous Casting) allows for analysis of the continuous casting process esp.for steel and aluminum.
anyFoam: simulation software for analyzing the foaming molding process for polyurethane,
http://www.simcon-
worldwide.com/pages/en Automatic geometry generation and meshing. Very high resolution in areas of high gradients (e.g. temperatures and shear velocities across the
2220 CADmould Commercial
/products/cadmould.php wall thickness). Exact simulation of volumetric part areas and areas with discontinuous wall thicknesses
?lang=EN
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http://www.foundryworld.
2220 SRIFCast com/uploadfile/2009426
0585877.pdf
CastCAE - Casting Simulation Software; form•Z - 3D CAD and Rendering Engine; CastDESIGN - Risering Design Software
2220 Castech http://www.castech.fi/ Commercial CastCHECK - Component Analysis Software; CastSPEX - Quality Specification Software

EKKcapcast software includes automatic finite element mesh generation and solidification, thermal , fluid flow, stress and porosity analysis
http://ekkinc.com/index.h
2220 EKKCapcast Commercial tools
tml
Click2Cast has possible applications in a wide variety of industries, such as mold-making, automotive, naval, aerospace, train, electrical-
2220 Click2cast Quantech.es Commercial
appliance, furniture and casting industries.
SOLIDCast ; FLOWCast, a full-featured CFD (Computational Fluid Dynamics) simulation of flow. Based on solution of the Navier-Stokes
http://finite.solutions/
equations for fluid flow. With FLOWCast, users can view progressive temperature, fluid velocity and fluid pressure during the fill, from any
2220 Finite Solutions Commercial
angle of view; OPTICast builds on the user's initial design, then modifies it and runs simulations to achieve an optimum result. An easy-to-use
design tool, OPTICast maximizes yield and quality, while freeing design engineers from the repetitive task of trial-and-error design.
FLOW-3D is a powerful and highly-accurate CFD software giving valuable insight into many physical flow processes during casting and water
2221 FLOW-3D http://www.flow3d.de/ Commercial resource engineering. It realistically simulates flows with free surfaces, moving bodies in exact geometries with effective meshing

http://www.ansys.com/Pr
oducts/Simulation+Tech ANSYS Fluent software contains the broad physical modeling capabilities needed to model flow, turbulence, heat transfer, and reactions for
2221 Fluent nology/Fluid+Dynamics/ Commercial industrial applications. Special models that give the software the ability to model in-cylinder combustion, aeroacoustics, turbomachinery, and
Fluid+Dynamics+Produc multiphase systems have served to broaden its reach
ts/ANSYS+Fluent
3D integrated CAE system for casting optimization with a wide variety of specific applications. Misrun & gas porosity prediction (mixed mesh,
www.jscast.com.cn/en.a back pressure) Shrinkage prediction in ductile cast iron, Casting deformation simulation Porosity prediction, Melt flow in shot-sleeve (multi-step
2220 JSCast
s injection, parallel shot, distance-plunger speed setting), Smoother and faster rendering when rotating or moving geometry models with
OpenGL, Faster and easier to identify defect locations with CT-Scan animation & arbitrary sectioning
Kratos is a framework for building multi-disciplinary finite element programs. It provides several tools for fast implementation of finite element
2221 Kratos www.cimne.com/kratos/ open source
applications. Multiphysics CFD, CSD, Thermally Coupled Problems, Particles,
MAGMA 5 is designed to predict total casting quality by simulating mold filling, solidification and cooling, and, optionally, stresses/strains as
well as microstructure formation and property distributions in casting manufacturing processes.
2220 Magma www.magmasoft.de commercial With its modular design, MAGMA 5 contributes to cost reduction along the complete process chain of a cast component: from conceptual to
final component design, tooling layout and prototyping, all the way through to process optimization, reliable production and quality
management.
MAVIS-FLOW 7 for Windows combines the leading edge solidification simulation technology of MAVIS with the benefits of the familiar
www.alphacast- Windows platforms, enabling incredible ease of use and functionality. MAVIS-FLOW 7 includes a Navier-Stokes mould filling simulator bringing
2220 MAVIS-FLOW Commercial
software. even more power within reach of the foundryman. With improved graphics output, easy navigation menus and reduced simulation times, the
MAVIS-FLOW 7 software represents a significant step forward for casting design on the desktop.
MeltFlow-VAR* and MeltFlow-ESR* utilize advanced CFD techniques being developed specifically for a detailed analysis of the
http://inres.com/index.ht electromagnetic (DC in VAR, AC in ESR), fluid flow, heat transfer, and alloy element redistribution phenomena occurring in the VAR and ESR
2260 MeltFlow Commercial
ml processes. They enable prediction of pool evolution during the entire process, and the thermal history, distributions of alloy element
concentrations, dendrite arm spacings, and freckle formation probabilities in the solidified ingot.
FoundryTech™ is a comprehensive toolbox for design of horizontal gating and feeding systems. NovaMethod™ is a complete casting
www.novacastfoundry.s geometry preparation tool with complete CAD functionality, especially designed for foundries. NovaFlow&Solid™ CV is a complete casting
2220 NovaCast Commercial
e/ process simulation system that uses an advanced and unique meshing technology, Control Volume, combining reliable results with high
calculation speeds. Adding NovaStress™ allows to calculate the stresses. MetalMaster™ helps foundries to calculate and plan for the most

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economical charge composition. ATASmetstar™ – Metallurgical Process Control allows to analyze, optimize and stabilize the metallurgical
foundry process using advanced thermal analysis.
https://www.esi-
ProCAST is based on Finite Element Technology and offers modules and tools to predict distortions and residual stresses. It can address more
group.com/software-
specific processes like semi-solid, coreblowing, centrifugal, lost foam and continuous casting.
2220 ProCast services/virtual- Commercial
SALSA 3D helps calculate and size, gating and running systems for the High Pressure Die Casting process. It assists in designing gates,
manufacturing/casting/pr
runners and overflows by controlling the maximum gate velocity and thickness based on the available pressure machine.
ocast-quikcast
https://www.esi- see also procast
group.com/software- QuikCAST addresses the basics of any casting process: filling, solidification and porosity prediction including core blowing and semi-solid
2220 QuickCast services/virtual- Commercial modeling. It accounts for air back pressure, filters, mold roughness, thermal exchanges, die coatings and gravity to accurately simulate most
manufacturing/casting/pr casting processes ranging from gravity sand casting to high and low pressure die casting.
ocast-quikcast
SIMTEC provides a full line of Finite Element Analysis (FEA), which includes fluid flow, the cooling down and solidification, residual stress as
2220 SIMTEC www.simtec-inc.com Commercial
well as stress coming from an exterior load, and a visualization of the resulting distortion.
The prediction of misrun formation is based on STAR-Cast’s unique, fully-coupled computational continuum mechanics approach, featuring a
multiphase mold filling module. Concurrent computation of fluid flow, temperature and liquid-solid transition.Modeling of dipping-type ceramic
2220 StarCast www.starcast.org Commercial shell molds is crucial to accurate simulation of investment casting processes. STAR-Cast provides a high-performance tool for calculating the
outer surface of the virtual shell in close correlation to the real shape of the mold. For this reason, a dedicated material data base is key to
assuring quality of simulation:
STAR-CCM+® STAR-CD® Optimate™ SPEED™ STAR-Cast Battery Design Studio®
2221 Star-CD www,cd-adapco.com Commercial
Battery Simulation Module™ DARS HEEDS
SUTCAST simulates the molten metal of any casting alloy into sand or permanent molds. Sand Casting Modules for Cast Iron, Steel Casting,
2220 SutCast Commercial
www.sutcast.com Non- Ferrous Alloys more...Permanent Mold Modules Low Pressure Die Casting [LPDC], Gravity Die Casting
THERCAST® is based on a non-stationary 3-D finite element method software system that simulates ingot casting and continuous casting of
http://www.transvalor.co steel and other metals.Includes algorithms for the liquid state of the metal being cast, modeling both ALE (Arbitrary Lagrangian-Eulerian ) and
2220 TherCast m/en/cmspages/thercast Commercial Navier-Stokes behavior to account for convection and other liquid metal phenomena.Simulates "mushy zone" thermo-viscoplastic Norton-Hoff
.6.html behavior as the metal begins to solidify, and then solid or thermo-elastic-plastic behavior, when phenomena like air gaps become more
significant. Predicts surface and internal stresses as cause fore cracking, hot tearing or other defects.
VULCAN is a simulation software for casting process optimization to obtain error-free first castings, Gravity sand and permanent mold Casting,
2220 Vulcan www.quantech.es Commercial Low Pressure Die Casting, High Pressure Die Casting, a filling of the mold, temperature field analysis, flow turbulences, evolution of the
solidification. thermomechanical analysis and the centrifugal casting modules.
WinCast® expert allows simulation of all typical casting processes: sandcasting, pressure die casting, investment casting, permanent mold
2220 WinCast www.rwp-simtec.de Commercial casting, continuous casting, welding , heat treatment and others

2221 Deal.II http://www.dealii.org/ Open source Fluid Flow

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Plastics Processing Codes (225x)

SW Name of code Website of software Type of Short description/Typical applications/ Phenomena being treated
cat code
(academic/
commercial)
installations

2250 MOREX www.aixtrusion.de Commercial MOREX is a program for the analysis of compounding processes in co-rotating closely intermeshing twin screw extruders.
Typical results are melt temperature; melt pressure; current viscosity; dissipated driving power; heating and cooling power exchanged with the
barrel
2250 Sheet-CoolAix www.aixtrusion.de Commercial Film- and sheet extrusion - simulation of cooling processes calculates e.g: Temperature distribution across the thickness of film or
sheet;Temperature distribution along the extrusion direction; Heat flow from the plastic material to the cooling rolls ;Heat flow to the
environment
2250 ERKON www.aixtrusion.de Commercial The program calculates the cooling process of blow moulded parts and works on the basis of an enhanced, convective cooling model.
Convective boundary conditions or boundary conditions of third kind are used as thermal boundary conditions for solving the energy equation
and allow a realistic calculation of the cooling at the inner side of the moulded part. At the outer side, the mould design (arrangement of the
cooling channels, mould material etc.) as well as the operating point (throughput and temperature of the cooling water) are taken into account.
2250 Moldex http://www.moldex3d.co Commercial Moldex3D is a CAE product for the plastics injection molding industry. Moldex3D can help to simulate the widest application range of injection
m/en/ molding processes to optimize product design and manufacturability, shorten time-to-market, and maximize product ROI.
CAD-Embedded Pre-Processing, Automatic 3D Mesh Engine, High Resolution 3D Mesh Technology , High Performance Parallel Computing
2250 Moldflow http://www.moldflow.eu/ Commercial Autodesk® Moldflow® plastic injection molding simulation software provides tools that help manufacturers validate and optimize the design of
plastic parts and injection molds, and study the plastic injection molding process.
2250 WenVerti www.aixtrusion.de Commercial Design of spiral mandrel dies for the extrusion processing. The software allows the fast calculation and optimisation of the die design using the
network theory.
2250 Vertigo www.aixtrusion.de Commercial Design of flat sheet dies for the extrusion film casting.
2250 B-SIM http://www.t-sim.com/ Commercial B-SIM is a software package for simulation of blow molding. B-SIM predicts the final wall thickness distribution based on the specified
processing parameters (the pressure level, the speed of tools, the parison / preform initial temperature distribution, etc). B-SIM also can predict
image distortion and pre-distortion based on sleeve shrinkage process.
2250 T-SIM http://www.t-sim.com/ Commercial T-SIM is a software package for simulation of thermoforming. T-SIM predicts the final wall thickness distribution based on the specified
processing parameters the pressure level, the speed of tools, the sheet temperature distribution, etc). T-SIM also can predict image distortion
and pre-distortion.
2250 BlowView http://www.pacesimulati Commercial BlowView simulates the full blow moulding process. It allows the calculation of the preform temperature distribution during heating and
ons.com/ extrusion, the wall thickness distribution and the stresses.
2250 FormView http://www.pacesimulati Commercial This software technology focuses on thermoforming (sheet reheat, forming and solidification) and includes the prediction of the thermoforming
ons.com/ with multiple plugs and the thermoforming of profile heated preforms or sheets. The core program solves the non-isothermal solid mechanics
constitutive equations specifically for the individual phases of the thermoforming process (Sheet reheating, Sheet formation, Part solidification
and warpage)
2250 Sigmasoft http://www.sigmasoft.de/ Commercial Sigmasoft is a software tool for the simulation of the injection moulding process. It uses real 3D simulation of flow, heat flux and warpage
including all details of the process.

2250 Simcon http://www.simcon- Commercial Cadmould is developed and sold by simcon kunststofftechnische Software GmbH. It has become a worldwide recognized and approved
worldwide.com/ software tool in the area of part and mould development for injection moulding applications.

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Sintering Codes (223x)

SW Name of code Website of software Type of Short description/Typical applications/ Phenomena being treated
cat code
(academic/
commercial)
installations

FORM-2D (now Q-Form) is a fully automated mathematic simulation.The software also calculated tool stresses and deformations efficiently.
http://www.qform3d.com
2230 FORM-2D Commercial FORM-2D carried some very essential innovative ideas, which predetermined the development in this field for the years to come
/?go=main
The software can be used for the calculation of pore structure parameters and properties of a powder component. [19]
PMsolver/Compaction-3D is die compaction oriented CAE-FEM software, which is based on implicit time integration and a rigid viscoplastic
2230 PMsolver algorithm. It was used to design a compaction schedule to obtain a uniform green density distribution and the effect of loading schedule on
distortion during sintering was also compared to experimental results. [20]
http://www.cecalc.ula.ve/
Castem is a multi-purpose finite element code developed at the CEA. Domains of applications are Structural mechanics, Fluids mechanics
2230 CASTEM2000 documentacion/tutoriale Open source
Thermic and Magnetic. As cited in [21], CASTEM2000 was used in [22], the models were built with visco-plastic compressible model
s/castem/castem3.html
JAS3D is a three-dimensional finite element program originally designed to solve Lagrangian quasistatic non-linear mechanics problems, and
2230 JAS3D Commercial subsequently extended to include both implicit and explicit dynamics. A temperature-dependent skeleton viscosity function within the Skorohod
– Olevsky viscous sintering (SOVS) model is used to predict the sintering behavior [23]
PreCAD is a FEM software with design and solver modules developed at CEA-CEREM. It allows the user to design both the part to be
produced from powder and all the tooling used in the process allows to simulate the consolidation of powders by HIP, cold compaction or
2230 PreCAD Commercial sintering using a macro-mechanical approach.In order to help optimize processes like die compaction, sintering and hot isostatic pressing,
CEA-CEREM has developed a computer assisted design and modeling tool named PreCAD In the case of hot isostatic pressing HIP, this tool
is used to optimize the design of the initial mold in order to obtain a very accurate part after compaction. [24]
http://www.cemef.mines-
The scientific finite element library (CIMLib), developed at CEMEF, is the base for numerical applications. A numerical strategy to simulate the
paristech.fr/sections/rec
2230 CimLib Commercial mass transport by surface and lattice diffusion into a granular packing during sintering has been studied as a mechanical problem of coupling
herche/equipes-
the grain elastic behavior to the fluid behavior of the surrounding phase [25]
recherche/calcul-intensif
DEFORM is an engineering software that enables designers to analyze metal forming, heat treatment, machining and mechanical joining
2230 Deform http://www.deform.com/ Commercial processes on the computer rather than the shop floor using trial and error. Insert geometries have been modeled using 2D axi-symmetric
modeling to study shrinkage [26]
ABAQUS (with user subroutines like CREEP, UMAT, and VUMAT) is a software suite developed to address challenging nonlinear problems,
http://www.3ds.com/prod
large-scale linear dynamics applications, and routine design simulations. A micromechanical model developed by Riedel was modified for
ucts-
2230 ABAQUS Commercial sinter forming and a constitutive model was implemented with VUMAT. The simulations were performed with alumina on a section of a gear
services/simulia/product
wheel [14]. A comprehensive model of solid state sintering was presented which combines models on various stages of sintering and grain
s/abaqus/
coarsening. The model was implemented with UMAT and a face seal was simulated [11].
LS-DYNA - A general-purpose finite element program capable of simulating complex real world problems, used by the automobile, aerospace,
http://www.lstc.com/prod construction, military, manufacturing, and bioengineering industries. A constitutive model for calcium carbonate applied to high pressure
2230 LS-DYNA Commercial
ucts/ls-dyna compaction is presented. The plastic response of powder is non-linear and described in a rate-independent cap plasticity model. User defined
material routine has been used and implemented in LS-DYNA [27]
2230 MSC Marc http://www.mscsoftware. Commercial MSC Marc is a powerful, general-purpose, nonlinear finite element analysis solution to accurately simulate the response of products under

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com/product/marc static, dynamic and multi-physics loading scenarios. A finite element model has been used in MSC Marc to study the sintering process of
polytetrafluoroethylene (PTFE) cylinders in order to predict residual thermal stresses; both solid (rods) and hollow (billets) blocks were studied
[28]
http://www.ansys.com/Pr
Ansys ANSYS Multiphysics software offers a comprehensive product solution for both Multiphysics and single-physics analysis. A study considered
2230 oducts/Simulation+Tech Commercial
Multiphysics the hot pressing and the sinter-forging of a disk.The model equations were converted from FORTRAN codes to ANSYS codes [29]
nology/Multiphysics
COMSOL Multiphysics is a general-purpose software platform, based on advanced numerical methods, for modeling and simulating physics-
Comsol http://www.comsol.com/ based problems. The constitutive equations used here are based on the continuum theory of sintering in the framework of a linear viscous
2230 Commercial
Multiphysics comsol-multiphysics material behavior. The model describes the gravity influence on porosity evolution and shrinkage inhomogeneity. Simulations of densification,
shape distortion, and porosity gradients are presented in [30]

8.3 List of codes for forming simulations (24xx)

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SW Name of code Website of software Type of code Short description/Typical applications/ Phenomena being treated

cat

http://www.3ds.com/products-
2320 Abaqus services/simulia/products/abaqus/
Commercial Multi purpose code with implicit and explicit solvers.

2320 Ansys http://www.ansys.com/de_de Commercial

2330 Autoform http://www.autoform.com/de/ Commercial Easy to handle sheet metal simulation for the automotive industry.

2320 Comsol https://www.comsol.de/ Commercial Multi physics software with huge capabilities to extend the software.

2340 Deform http://www.deform.com/ Commercial Bulk metal forming software.

2340 Forge http://www.transvalor.com/de/ Commercial Bulk metal forming software with focus on forging.

2330 FormingSuite http://www.forming.com/ Commercial Sheet metal forming software.

2320 Hyper Works http://www.altairhyperworks.de/ Commercial Multi purpose suite with interfaces to several forming simulation software tools.

2330 LS-Dyna http://www.dynamore.de/de/produkte/dyna Commercial Sheet metal forming software with implicit and explicit solver.

2340 MSC http://www.simufact.de/ Commercial Bulk metal forming software.

products

(Simufact)

2330 Pam-Stamp https://www.esi-group.com/de/software- Commercial Sheet metal forming software with focus on stamping operations.
services/virtual-manufacturing/sheet-metal-
forming/stamping-solution-pam-stamp

2340 QForm http://www.qform3d.com/ Commercial Bulk metal forming software.

2330 Stampack http://www.maw-cax.de/produkte/stampack/ Commercial Sheet metal forming software.

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8.4 List of codes for heat treatment simulations (24xx)

Type of code
SW cat Name of code Website of software (academic/ Short description
commercial)
FEM analysis and CAE
www.esi-group.com/software-services/
2410 Sysweld Commercial main application: welding and heat
virtual-manufacturing/welding-assembly
treatment
FEM analysis and CAE
2410 DEFORM-HT www.deform.com/products/deform-ht/ Commercial main application: forming and heat
treatment
FEM analysis and CAE
2410 LS-Dyna www.dynamore.de/de/produkte/dyna Commercial main application: forming, welding and
heat treatment of sheets
FEM analysis and CAE
2410 Simufact www.simufact.de/en Commercial
main application: forming
FEM analysis and CAE
2410 DANTE www.dante-solutions.com/ Commercial
main application: heat treatment
FEM analysis and CAE
2410 Forge www.transvalor.com/en/cmspages/forge-nxt.32.html Commercial main application: forming / general
use
www.3ds.com/products-services/simulia/ FEM analysis and CAE
2420 ABAQUS Commercial
products/abaqus general use
FEM analysis and CAE
2420 Marc www.mscsoftware.com/product/marc Commercial
main application: forming
FEM analysis and CAE
2420 Ansys www.ansys.com Commercial
general use
FEM analysis and CAE
2420 Comsol www.comsol.com Commercial
general use

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8.5 List of codes for welding/joining simulations (25xx)

The following table lists a number of established and academic software tools being used to simulate welding processes. The categorisation has
been selected as follows:
2500 General purpose tools being frequently applied to welding and joining
2510 Thermal joining processes
2520 Mechanical joining processes
2530 friction stir joining processes
2540 academic codes/consultancy
2550 practical welding trainers
software Name website type Short description/Typical applications/ Phenomena being treated
category
2510 Sysweld https://www.esi- commercial Sysweld is part of esi's "welding suite”, a
group.com/resources/welding-
simulation-suite-folder single virtual welding manufacturing software; Modules are available for
distortion engineering, weld quality, welding & assembly
2510 SimWeld https://www.isf.rwth- academic/ SimWeld® allows the reliable simulation of the welding process for many
aachen.de/index.php?id=35&L=1 commercial geometries and materials with variable parameters. SimWeld® specifies the
welding process via three sub-models for (i) the arc, (ii) the heat transfer
inside the work-piece and (iii) the 3D-surface of the molten pool.
2510 LaserWeld3D http://www.nld.rwth- academic calculates e.g. the cappilary shape of a laser beam during laser welding
aachen.de/go/id/gzaq/lidx/1
2510 BeamSim https://www.isf.rwth- academic/ BeamSIM® is used for the simulation of laser and electron beam welding
aachen.de/index.php?id=35&L=1 commercial processes.
BeamSIM® provides the molten pool geometry and the heat distribution and
opens the same application fields for laser beam welding as SimWeld® does
for arc welding.

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2510 Sorpas3D http://www.swantec.com/ commercial Sorpas provides tools to model resistance welding including the variants spot
welding, projection welding, seam welding, butt welding and micro welding.
2510 simufact.welding http://www.simufact.de/en/soluti commercial Simufact.welding is a Finite-Element-based software with state-of-the-art
ons/sol_weld.html solver technology allowing for elastic-plastic material behavior to be modeled.
It realistically predicts e.g. distortions and residual stresses occurring during
welding. Simufact.welding considers microstructural properties and phase
transformations in the heat-affected zone.
2520 simufact.forming www.simufact.de commercial Simufact.forming provides a number of modules tackling a variety forming
2510 www.simufact.com processes (see als chapter 2.3). Its Mechanical Joining Modul provides tools
for mechanical joining processes like clinching, blind- and punch riveting.
With release 13.2 all kind of electric-resistance welding processes (“pressure
welding”) are supported.
2510/2530 VirFac_welding http://virfac.com/index-2.html commercial Virfac® predicts the distortions encountered by the workpiece due to
manufacturing.
It also predicts the level of residual stresses allows to assess the in-service
fatigue life of the manufactured part as well as the metallurgy and quality of
the manufactured component. In the area of welding processes, Virfac®
allows simulate e.g. the Friction Stir Spot Welding process
2550 Arc+ Welding http://www.123arc.com/ commercial A training tool that powers lifelike virtual welding practice. Easy-to-use and
Simulator realistic simulator
2540 N.N. http://www.ipk.fraunhofer.de/en/ academic Fraunhofer IPK holds a pool of in-depth simulation expertise and of virtual
divisions/joining-and-coating- welding processes and provides respective consultancy.
technology/fields-of-
expertise/welding-simulation/
2540 N.N. http://www.twi- commercial TWI is an independent research and technology organization with expertise in
global.com/capabilities/integrity- materials joining and engineering processes as applied in industry.
management/finite-element-
analysis/simulation-of-joining-
processes/
2520 Deform http://www.deform.com/ commercial general forming software often finding application in mechanical joining
2500 MSC.Marc http://www.mscsoftware.com/pro commercial General purpose software that can be used for all kind of welding processes,

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duct/marc including Friction Stir welding. Electromagnetic effects can be modeled.

Mechanical joining is available too. Strong in joining of composites.
2500 Ansys http://www.ansys.com/de_de commercial has been used for Friction Stir welding
2500 OpenFoam http://openfoam.com/ open source OpenFOAM has an extensive range of features to solve anything from
complex fluid flows involving chemical reactions, turbulence and heat
transfer, to solid dynamics and electromagnetics. It has been applied to
joining processes in several cases
2500 Abaqus http://www.3ds.com/products- commercial general purpose FE-code often used for thermomechanics of weld joints and
services/simulia/products/abaqus/ heat affected zones
2530 Virtua RFW http://www.uni- academic Rotational Friction Welding code; operated within Matlab
magdeburg.de/ifme/l-
dynamik/quellen/schmicker_naum
enko_strackeljan_-
_a_holistic_approach_on_the_sim
ulation_of_rotary_friction_welding
.pdf
2500 FEMFAT http://www.femfat.com/ commercial life cycle assessment of weld joints (see also [12])
2510 Weldware http://www.lttz.de/fileadmin/user commercial WeldWare serves the calculation of the heat management before welding, the
_upload/Rostock/Software/WeldW calculation of microstructure and mechanical properties in the HAZ, the
are-Prospekt_SLV_M-V_engl.pdf determination of necessary preheating temperatures for real components
and the supply of data for FEM

8.6 List of codes for thick film coating processes (26xx)

SW Name of code Website of software Website of provider Type of code Short description/Typical applications/ Phenomena being treated
cat (academic/
commercial)
installations

2.6 Ansys http://www.ansys.com http://www.ansys.com Commercial General purpose simulation software / Fluid mechanics, solid mechanics, multi-physics

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Comsol
2.6 http://www.comsol.com http://www.comsol.com Commercial General purpose multiphysics simulation tool / Electrical, mechanical, fluid, chemical
Multiphysics
2.6 Flow-3D http://www.flow3d.com/ http://www.flow3d.com/ Commercial Computational fluid dynamics software specialized on VoF Method
http://www.openfoam.co
2.6 OpenFOAM http://www.openfoam.com/ Open source Open source computational fluid dynamics software package
m/
SimCoat is a probability based algorithm using Monte Carlo technique to determine the
2.6 SimCoat http://simulent.com http://simulent.com Commercial/Dedicated
random droplet impact and coating of various surfaces
SimPlasma simultaneously solves the equations for the transport of mass, momentum, and
2.6 SimPlasma http://simulent.com http://simulent.com Commercial/Dedicated
energy, along with Maxwell equations.
SimSpray is a three-dimensional algorithm that models the spray dynamics in a transient,
2.6 SimSpray http://simulent.com http://simulent.com Commercial/Dedicated
turbulent, chemically reactive flow
SimDrop is a Volume of Fluid (VOF) based free surface code which allows for the simulation
2.6 Sim Drop http://simulent.com http://simulent.com Commercial/Dedicated
of single or multiple droplet dynamics with phase change

8.7 List of codes for thin film coating processes (27xx)

2730 Generalized multi physics software frameworks
2740 Global modelling of deposition reactors
2741 Global modelling via characteristic maps
2750 Reactor scale modelling
2751 Transport simulation using Computational Fluid Dynamics (CFD)
2752 Particle based transport simulation of neutrals
2753 Particle based transport simulation of charged particles within electro-magnetic field
2754 Hybride particle based and CFD methods
2755 Alternate methods involving the Boltzmann equation
2756 Electro-magnetic field simulation
2757 Detailed gas phase and surface chemistry in CFD
2758 Software for pre- and post-processing of reactor scale transport models
2760 Modelling of thin film growth dynamics

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2761 Molecular Dynamics (MD)

2762 kinetic Monte Carlo (kMC)
2763 ab initio QM simulation via Hartree Fock or DFT#
2764 ballistic computation of collision cascades in sputtering processes

SW cat Name of code Website of software Website of provider Type Short description
(if different than (Acad. /
software website) Comm.)
2730 Comsol https://www.comsol.de/ C Comsol is a commercial multi-purpose, multi physics software framework. In the context of thin
film deposition simulation it is often being used as FEM based CFD solver, e.g.. By coupling of
the CFD solver with electro-magnetic field simulation it is also possible to describe plasma
based deposition processes in COMSOL, e.g.].
2730 OpenFOAM http://www.openfoam.com/ http://www.esi- A OpenFOAM is an Open Source toolbox which has been acquired and is further developed by the
group.com/ ESI group. It consists of a large variety of solvers for computational fluid dynamics, structural
mechanics, electro-magnetic field computation and also particle-based Boltzmann equation
solvers. A comparison of CFD and DSMC computation of the gas flow in a PVD reactor using
OpenFOAM solvers is given in. OpenFOAM is distributed open source under GPL v 3.
2740 RSD2013 http://www.draft.ugent.be/ A Heuristic global model of reactive magnetron sputtering, which is based on Berg’s model but
includes extensions such as reactive ion implantation, current-voltage characteristics,
redeposition of sputtered material and can be fitted to experimental process characteristics. A
binary version can be downloaded for free.
2741 Design Expert http://www.statease.com/dx9.ht C Software implementing the response surface method for representation of relations between
ml process parameters and quantitative results. Besides of experimental optimization via design of
experiments (DoE) this can be also used as global modelling representation of deposition
processes.
2751 CFD ACE+ https://www.esi- https://www.esi- C CFD ACE+ is a CFD tool for gas flow and fluid simulation and can be used for modelling of
group.com/software- group.com/ various deposition technologies.
services/virtual-environment/cfd-
multiphysics/ace-suite/cfd-ace
2751 ANSYS FLUENT http://www.ansys.com/Products C ANSYS FLUENT and ANSYS CFX are two independently developed CFD codes, which are now
/Simulation+Technology/Fluid+D included into the ANSYS software suite. Both suites implement the CFD equations via finite
ynamics/Fluid+Dynamics+Produc volume method; CFX uses vertex based numerics while FLUENT uses a cell-centered approach.
ts/ANSYS+Fluent A special feature of FLUENT is its extensibility by user-defined sub-routines which enables to
2751 ANSYS CFX http://www.ansys.com/Products C extend CFX computation by detailed chemistry models etc. in a flexible way.
/Simulation+Technology/Fluid+D

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ynamics/Fluid+Dynamics+Produc
ts/ANSYS+CFX
2752 SIMBAD http://www.doe.carleton.ca/~tjs/ http://www.reactiondesi C SIMBAD is a collection of simulation codes used for description of thin film growth on three-
simbad.html gn.com/ dimensional structures. While reactor scale particle transport is realized by ray tracing, the film
growth is treated by Molecular Dynamics according to the angular and energy distribution of
arriving species. While the software is originally developed at Carleton University it is nowadays
distributed by Reaction Design which is part of ANSYS.
2752 SIMTRA http://www.draft.ugent.be/ A SIMTRA is a binary collision Monte Carlo solver for tracking the trajectories of sputtered
particles in configurable reactor geometries and for predicting of deposition uniformity profile,
energy and angular distribution of deposited particles. It is developed at University of Ghent. A
binary version can be downloaded for free.
2752 DSMC / DS1V, http://www.gab.com.au/ A 1D, 2D and 3D implementation of the DSMC method by G. A. Bird. Executables of the original
DS2V, DS3V DSMC Fortran based codes by G. A. Bird can be freely downloaded together with sample input
files. The website further contains documentation about the Quantum Kinetic model for
dissociation and recombination of thermalized molecules as well as the related software
“QKrates”.
2752 dsmcFoam http://www.physimmasters.com/ http://www.physimmaste A DSMC software based on the algorithm of G. A. Bird and implemented within the OpenFOAM
wordpress/?page_id=187 rs.com/wordpress/ simulation framework.
2752 ICARUS http://www.sandia.gov/~sjplimp/ http://www.sandia.gov/ A Open source 2D DSMC code developed at Sandia National Lab. ICARUS is the predecessor of the
dsmc.html parallel 3D code SPARTA.
2752 MONACO http://ngpdlab.engin.umich.edu/i http://ngpdlab.engin.umi A Parallel DSMC implementation for 2D, axial symmetric, and 3D models developed within the
ntroduction/monaco ch.edu/ Department of Aerospace Engineering of University of Michigan. A copy of the code can be
obtained by contacting Prof. Boyd, however the usage of the code is restricted to within the US.
2752 PI-DSMC http://www.pi- C Parallel DSMC package based on the programs DS2V and DS3V by Martin Rose of the PI DSMC
dsmc.com/software.html company. Internal model parameters can be viewed and modified during runtime via a DLL
interface.
2752 SMILE http://lnf.nsu.ru/en/smile.html http://lnf.nsu.ru/ C SMILE (Statistical Modeling in Low-Density Environment) is a parallel DSMC implementation
developed at the Laboratory of Non-Equilibrium Flows at Novosibirsk State University.
2752 SPARTA http://sparta.sandia.gov/ http://www.sandia.gov/ A Open source DSMC code developed at Sandia National Lab. It is based on the former ICARUS
code. It uses a hierarchical Cartesian grid for the DSMC volume cells and a triangulated surface
mesh for the reactor geometry. DSMC volume cells may intersect with surface element via a
hybrid grid approach.
2752 / DSMC / PIC-MC http://www.ist.fraunhofer.de/en http://www.ist.fraunhofe C DSMC and PIC-MC method developed at Fraunhofer IST. The software uses OpenMPI
2753 /services/simulation.html r.de parallelization and finite element reactor geometries generated by GMSH. DSMC volume cells
may intersect with surface element via a hybrid grid approach. Plasma chemical reactions and
plasma wall interaction can be specified in detail on script level including multiphase reactive
wall models based on dynamic surface coverages. A Boundary Element magnetic field solver as
well as a parallel distributed Poisson equation solver are included.
2753 VSIM (VORPAL) https://www.txcorp.com/vsim C VSIM is a particle motion code combined with a Finite Difference Time Domain electromagnetic
40
 Grant Agreement No: 760173
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code suited for plasma simulation. The electromagnetic package includes electrostatic as well
as electrodynamic solvers. VSIM is the successor of the former simulation package VORPAL.
2754 HPEM, http://www.quantemol.c C HPEM stands for “Hybrid Plasma Equipment Model” and is developed at the Computational
nonPDPsim om/ Optical and Discharge Physics Group (CODPG; Prof. Mark Kushner) at University of Illinois. It is
dedicated to low pressure plasma discharges. The plasma discharge can be capacitively and
inductively coupled, also a module for microwave excitated ECR plasma discharges is included.
The background gas is modelled via a fluid dynamics approach. HPEM is nowadays being
commercially distributed by the Quantemol company. nonPDPsim is a former version including
computational fluid dynamics and a Poisson equation solver restricted to electrodynamics.
2754 Opera http://operafea.com/ C Opera is a collection of electro-magnetic field solvers in connection with a FEM based Maxwell-
Solver for the steady-state distribution of charged particles within electrostatic and
magnetostatic fields. With respect to thin film deposition, it is used for modelling PVD
sputtering sources but there are also applications in other technical fields.
2754 Pegasus http://www.psinc.co.jp/en/produ C Pegasus is a software suite for computing gas flow and plasma dynamics in plasma materials
cts/index.html processing and vacuum technology. It comprises particle-base solvers such as DSMC and PIC-
MCC, a CFD module for distribution of neutral species and a plasma hybrid module, where
electrons are treated by Monte Carlo method and heavy species are treated in a continuum
approach. A module for computing magnetic fields is further included. The software suite is
available as commercial license.
2754 Plasimo https://plasimo.phys.tue.nl/ https://www.tue.nl/ C Plasimo is a software collection of various flow solvers and electromagnetic modules dedicated
for description of low pressure plasma sources. Solvers for electrostatics, inductive coupled and
microwave plasma discharges in combination with various CFD solvers are available. It is being
developed and maintained at Eindhoven University of Technology.
2754 Quantemol-VT http://www.quantemol.com/pro http://www.quantemol.c C Quantemol-VT is an expert system for modelling technical plasma discharges. It is based upon
ducts/quantemol-vt/ om/ the “Hybrid Plasma Equipment Model” (HPEM) code developed by Prof. Mark Kushner from
University of Michigan. The algorithm is dedicated for non-equilibrium, low-pressure (p<1 Torr
= 133 Pa) plasma discharges. Quantemol-VT comes with a user interface, data visualization and
analysis as well as job and batch management tools.
2754 Starfish https://www.particleincell.com/s https://www.particleincel A/C Starfish is a simulation package for fluid dynamics, gas kinetics and plasma physics including
tarfish/ l.com/ both, fluid dynamic and DSMC solvers. An electrostatic Particle-in-Cell method is included. The
“Starfish Light” version is Java based and can be freely downloaded. Results should make
reference to. The full version is being used internally at Particle in Cell Consulting LLC and is not
available on a regular basis.
2754 USim https://www.txcorp.com/usim https://www.txcorp.com/ C USim is a plasma modelling framework for description of charged fluids. Structured and
unstructured grids can be used within the package. Additional optional modules enable
simulation of magnetro hydrodynamics (MHD), two-fluid plasmas and Navier Stokes equations.
2755 BOLSIG+ http://www.bolsig.laplace.univ- A BOLSIG+ is a free program for numerical solution of the Boltzmann Equation in a zero-
tlse.fr/ dimensional model of electrons in weakly ionized gases. These conditions are representative for
Swarm analysis experiments of electron scattering in gases. Furthermore, electron transport

41
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coefficients for fluid models can be obtained, as described more in detail in. A binary version
can be freely used, published results should make proper reference of the software.
2755 OpenLB http://optilb.com/openlb/ A C++ library implementing the Lattice Boltzmann method. The library is released as open source
under GPL v2. It is optimized for shared and distributed memory parallelization.
2756 CST Microwave https://www.cst.com/Products/C https://www.cst.com/ C 3D Electromagnetic simulation of high-frequency components, which can be used to simulate
Studio STMWS high-frequency field distribution in RF capacitive discharges, inductive coupled discharges or
microwave discharges.
2756 GetDP http://www.geuz.org/getdp A GetDP (“General environment for the treatment of Discrete Problems”) is an open source finite
element solver, where partial differential equations can be formulated on script level. It allows
for using mixed elements in the FEM simulation space representation. Besides many other
purposes it can be used for solving static and dynamic electromagnetic problems. It
interoperates with GMSH, which can be used for mesh generation and visualization. It is
released as open source under GPL v2.
2757 CHEMKIN http://www.reactiondesign.com/ C CHEMKIN is a software suite for modeling and simulating gas-phase and surface chemistry that
products/chemkin/ is used for the conceptual development of combustion systems in cars, trucks, jet engines,
boilers and equipment used in materials processing applications. With respect to thin film
deposition processes it can be used in connection with CVD reactor scale simulation. CHEMKIN-
CFD can be used as plug-in linked to CFD software such like ANSYS-Fluent.
2757 DETCHEM http://www.detchem.com/ A/C DETCHEM is a software collection for providing detailed gas phase and surface chemistry
reactions in connection with CFD simulation models. An example, where DETCHEM is included
into a FLUENT CFD simulation of an oxidation reactor is given in The software collection also
includes a few simplified flow models of specific geometries. Some of the tools can be obtained
for free for academic purposes.
2757 QKrates http://www.gab.com.au/qkrates. A Software for computing dissociation and recombination rates of thermalized molecules
html according to the “Quantum Kinetic Chemistry Model” of G. A. Bird
2757 Quantemol-P http://www.quantemol.com/pro http://www.quantemol.c C Quantemol-P is an expert system for generating plasma chemical reaction data for high
ducts/quantemol-p/ om/ pressure plasmas (p>0.1 Torr = 13.3 Pa). It is based on the 0D global kinetics code GLOBAL_KIN
developed by Prof. Mark Kushner from Michigan University and embeds it within a graphical
user interface with data visualization and analysis capabilities. Quantemol-P can deliver plasma
chemical reaction data to the hybrid plasma simulation tool Quantemol-VP within a coupled
simulation.
2758 GMSH http://www.geuz.org/gmsh/ A GMSH is a 3D finite element grid generator with a build-in CAD engine and post-processor. It
can be used for meshing of geometric models as well as post-processing and visualization of
simulation results. It is being distributed under the GPL v2 open source license. Besides the
online documentation, a comprehensive description of GMSH can be found in
2761 NAMD http://www.ks.uiuc.edu/Researc http://illinois.edu/ A/C NAMD is a parallel MD code provided by the Theoretical and Computational Biophysics group
h/namd/ at University of Illinois. It is specialized on the MD simulation of large bio-molecules. There is a
free, non-exclusive license for non-commercial purposes available.
2761 GROMACS http://www.gromacs.org A GROMACS is a parallel classical molecular dynamics application. It has a good parallel scalability
42
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on a high number of CPU cores and is specially designed for bio molecules; however it can also
be used for other types of MD simulation. It is licensed under the GNU Lesser general public
license (LGPL) version 2.1.
2761 Amber http://ambermd.org/ C Amber is a software collection around MD simulation comprising an MD kernel, tools for
preparation of simulation cases and quantitative analyzation of results as well as a database of
classical MD force fields of biomolecules. Industrial and academic licenses can be obtained. A
detailed overview on the software package is given in
2761 CHARMM http://www.charmm.org/ http://accelrys.com/prod A/C CHARMM stands for “Chemistry at HARward Macromolecular Mechanics and is a MD
ucts/collaborative- simulation program with a primary focus on the study of biological molecules but can be
science/biovia-discovery- applied on any kind of species. It provides a variety of tools for post processing and sampling. A
studio/simulations.html non-commercial free license can be obtained on request. A commercial version is provided by
Biovia, see provider link.
2761 GROMOS http://www.gromos.net/ A GROMOS stands for Groningen Molecular Simulation computer program package, whereof the
development started in 1980. It is focused on bio molecular simulation but can be also used for
other types of molecules. It is released as open source but with a commercial license on a
yearly basis.
2762 NASCAM https://www.unamur.be/science http://www.unamur.be A NASCAM is a kinetic Monte Carlo code developed at University of Namur. With appropriate
s/physique/pmr/telechargement/ activation energies for atom-surface interaction such as diffusion, hopping, evaporation,
logiciels/nascam coalescence etc. film growth and thermal annealing can be simulated.Arbitrary surface texture
can be chosen as starting condition and various substrate movement schemes during
deposition can be considered.
2762 SPPARKS http://spparks.sandia.gov/ A SPPARKS is an open-source code for the kinetic Monte Carlo (kMC), rejection kinetic Monte
Carlo (rKMC) and Metropolis Monte Carlo (MMC) methods. It is provided under LGPL license. A
detailed description can be found in].
2763 CPMD http://cpmd.org/ A/C The CPMD code is a parallelized plane wave / pseudopotential implementation of Density
Functional Theory, particularly designed for ab-initio molecular dynamics. A non-commercial
personal license can be obtained upon registration.
2763 Dalton, LSDalton http://www.daltonprogram.org A/C Dalton and LSDalton are a software site for computing electronic structure of large moleculs via
ab-initio methods and with DFT. A comprehensive description is given in. Free non-commercial
licenses are available upon signature of a personal license contract.
2763 GAUSSIAN http://gaussian.com/ C GAUSSIAN is a software package for ab-initio and DFT simulations for prediction of the
electronic structure of molecules.
2763 Quantemol-N http://www.quantemol.com/pro http://www.quantemol.c C Quantemol-N computes scattering cross sections between electrons and molecules based on a
ducts/quantemol-n/ om/ quantum chemical formalism called R-matrix method []. Electron scattering cross sections are
essential for performing subsequent reactor scale plasma simulations e.g. by PIC-MC method.
2763 VASP http://www.vasp.at http://www.materialsdesi C VASP stands for Vienna ab initio Simulation Package. It is a software for material modelling on
gn.com/ atomic scale via Hartree Fock approximation, Kohn-Sham equations or Density Functional
Theorie. A commercial version of VASP is integrated in the MedeA software environment of
Materials Design. A few tools for postprocessing and visualization can be obtained for free.
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2764 SRIM http://www.srim.org/ A Monte Carlo computation of the collision cascades in target materials upon ion impact. The
software allows to set up target arrangements consisting of multiple layers of different atom
species or species mixtures, which can be bombarded with ions at specified energies. It
computes the ion implantation profile, sputter yields, energy loss, and recoiled ions.
2764 TRIDYN https://www.hzdr.de/db/Cms?p C TRIDYN is a binary collision cascade calculator for description of sputtering processes similar to
Oid=21578&pNid=0 SRIM. In addition to SRIM, TRIDYN takes into account dynamic changes in the surface
composition due to preferential sputtering of single elements. As a result, a surface
concentration profile is formed until steady-state conditions are reached.

8.8 List of codes for machining simulations (28xx)

Type of code
SW cat Name of code Website of software Short description
2810 www.3ds.com/products-services/simulia/
ABAQUS Commercial FEM analysis and CAE
products/abaqus
2810 Deform www.deform.com Commercial Analyze the 3D flow of complex metal forming
2810 Ansys www.ansys.com Commercial Multiphysics simulations, highlighted in fluid dynamics
General-purpose software platform, based on advanced
COMSOL
2810 www.comsol.com Commercial numerical methods, for modeling and simulating physics-
Multiphysics
based problems.
General-purpose finite element program capable of
2810 LS-DYNA www.lstc.com Commercial
simulating complex real world problems.
Nonlinear finite element analysis solution to simulate the
2810 Marc www.mscsoftware.com/product/marc Commercial
response of products
2820 AdvantEdge www.thirdwavesys.com/advantedge Commercial Optimized FEM tool of metal cutting
www.plm.automation.siemens.com/en_us/products
Solutions for machine tool programming, postprocessing
2830 NX CAM Software /nx/ Commercial
and machining simulation
for-manufacturing/cam
www.openmind-tech.com/en/products/ Development of machining strategies for simple and
2830 hyperMILL Commercial
hypermill-cam-software complex geometries
2830 Coscon ProfiCAM www.coscom.de/ Commercial Improvement of machining parameters

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VM produkte
2840 GearGenerator www.wzl.rwth-aachen.de Commercial Continuous generation grinding of gears
Manufacturing
2840 KegelSpan www.wzl.rwth-aachen.de Commercial
process for bevel gears
2840 Kraftkoppelelement www.wzl.rwth-aachen.de Commercial Three dimensional tooth contact analysis
2840 SPARTApro www.wzl.rwth-aachen.de Commercial Designing of gear hobbing processes
FE-Stirnradkette
2840 www.wzl.rwth-aachen.de Commercial Gear design based on simulated mechanical loads
(STIRAK)
Graphical user interface for the gear manufacturing
2840 WZL Gear Toolbox www.wzl.rwth-aachen.de Commercial
simulation
Analyze of complex kinematics and geometries for special
2840 ZaKo3D www.wzl.rwth-aachen.de Commercial
transmissions and gears
Design for machine components such as gears, shafts and
2840 Kisssoft www.kisssoft.ch Commercial
bearings
Load Distribution
Computes the load distribution, root and contact stresses,
2840 Program - gearlab1.eng.ohio-state.edu Commercial
etc.
WindowsLDP4
Run Many Cases Macro design parameters (number of teeth, pressure
2840 gearlab1.eng.ohio-state.edu Commercial
Program - RMC angle, helix angle, etc.)

8.9 List of codes for fatigue simulations (29xx)

SW code Name of Website of software Type of code Short description
code
2900 ABAQUS www.3ds.com/products- Commercial A software suite for finite element analysis and computer-aided
Unified FEA services/simulia/products/abaqus/ engineering
2900 MATLAB www.mathworks.com/products/matlab/ Commercial A multi-paradigm numerical computing environment.
2900 VPS-micro www.vextec.com Commercial

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8.10 List of codes for corrosion simulations (21xx)

SW Name of code Website of software Type of code Short description/Typical applications/ phenomena being treated
code (academic/
commercial)
Elsyca is offering modelling software for evaluation and design of: corrosion including
galvanic corrosion,
cathodic protection using sacrificial and impressed current anodes AC interference on
pipelines mitigation,
2100 Elsyca http://www.elsyca.com/ commercial
surface finishing (plating and e-coating) electrochemical manufacturing (forming and
machining)
Elsyca CPMaster,Elsyca Catpro,Elsyca V-PIMS,Elsyca IRIS,Elsyca CorrosionMaster,Elsyca
curve analyser
BEASY offers a range of computer simulation software products to predict the effectiveness
of Cathodic Protection systems, the risk of Galvanic Corrosion, Corrosion related electric and
2100 BEASY http://www.beasy.com/ commercial
magnetic signatures, the risks associated with crack like defects and Crack Growth
Simulation.
The Corrosion Module includes features, interfaces, and example models that enable a
straightforward approach to the simulation of all electrochemical corrosion processes, such
as galvanic, pitting, and crevice corrosion. The Corrosion Module also allows you to design
2100 Comsol https://www.comsol.de/corrosion-module commercial
effective corrosion protection systems. This includes the simulation of Impressed Cathodic
Current Protection (ICCP), sacrificial anodes, and anodic protection, where anodic current is
impressed on corroding material to enforce passivation.
The Predict 4.0 system is a new generation software tool that addresses one of the most
significant issues in corrosion evaluation, i.e., assessment and prediction of corrosion rates
InterCORR for steels exposed to corrosive environments. The PredictPipe 3.0 system addresses the
2100 http://www.intercorr.com/software commercial
/Software assessment of corrosion rates in dry gas transmission pipeline systems exposed to corrosive
environments due to water condensation / accumulation. The Socrates 8.0 system is a
comprehensive material selection tool for oil and gas applications.
FREECORP V1.0 is a simple corrosion model, strongly rooted in theory. Currently, this
model is capable of predicting uniform corrosion of carbon steel at a single point in an
environment containing carbon dioxide, acetic acid, oxygen, and/or hydrogen sulfide. Iron
FREECORP/ http://www.corrosioncenter.ohiou.edu/software/free
2100 academic carbonate film formation, a key factor in carbon dioxide corrosion, is simulated using an
MultiCORP corp/
empirical correlation to improve the accuracy of corrosion rate prediction Multicorp is a
corrosion prediction engine that enables the simulation of corrosion under various conditions
and in various environments.
2100 MiTREM n/a unknown unknown
OLI Studio: Corrosion Analyzer offers several unique features which comprise OLI aqueous corrosion
http://www.olisystems.com/new-
2100 Corrosion commercial simulation technology: Polarization curves, Pourbaix diagrams, Tendency for localized
corrosionanalyzer.shtml
Analyzer corrosion
2100 Seacorr forcetechnology.com Cathodic Protection
enpICDA predicts internal pipeline corrosion in flowing aqueous-bearing systems for:
2100 enpICDA http://www.enpicda.com/ commercial
Wet Natural Gas
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Wet Sour Gas

Wet Crude or Wet Stabilized Oil
Wet Gas Condensate
H2O Injection or Disposal Pipeline Systems
Predict 6.0
2100 www.honeywellprocess.com Carbon steel in CO2 and H2S environments
+ Other products

ECE Electronic
2100 www.intetech.com Estimation of corrosion rates for oil and gas
corrosion Engineer

http://www.corrosionist.com/Software_for_Corrosio
2100 List of old tools n/a
n_Prediction.htm

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8.11 List of codes for recycling (to be allocated to 4xxx)

Software Producer Description Link
HSC 8.1 Outotec Pure Substance database, various standard application www.outotec.com
modules, process modelling tool HSC-Sim included
FactSage GTT-Technologies Various databases for metallic and non-metallic systems www.factsage.com
and Thermfact including non-ideal solutions, Pure Substance data,
standard thermochemical application modules for
reactions, complex equilibria and phase diagrams, pre-
and post-processing of input and output
ChemApp GTT-Technologies Programmer’s library for thermochemical applications, www.gtt-technologies.de
needs thermochemical data, for example supplied via
FactSage, “own data” possible
ChemSheet GTT-Technologies ChemApp integrated into Microsoft Excel® spreadsheet www.gtt-technologies.de
and VTT environment, has interactive GUI for the definition of
input and output, needs thermochemical data, for
example supplied via FactSage, “own data” possible
SimuSage GTT-Technologies Software component library for Delphi®, enabling rapid www.gtt-technologies.de
process modelling based on concept of interlinked local
equilibria, needs thermochemical data, for example
supplied via FactSage, “own data” possible
Thermocalc Thermocalc AB See Chapter 4 www.thermocalc.se

Pandat Computherm See Chapter 4 www.computherm.com

Aspen Plus AspenTech Chemical process optimization software, has official link www.aspentech.com
to ChemApp
Fluent ANSYS CFD code, has official link to ChemApp www.ansys.com

OpenFOAM ESI-OpenCFD Open source CFD code, has been linked to ChemApp www.openfoam.com

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PRO/II Schneider Electric Process simulator, has official link to ChemApp www.software.schneider-electric.com
Software
GaBi Thinkstep next generation product sustainability solution with a www.gabi-software.com
powerful Life Cycle Assessment engine

gPROMS Process Systems Process modelling platform, has official link to ChemApp www.psenterprise.com
Enterprise
CalPhad Phase diagrams http://www.opencalphad.com/
MTDATA National Physics Phase diagrams http://www.npl.co.uk/science-technology/mathematics-modelling-and-
Laboratory simulation/mtdata/
METSIM METSIM Metallurgical steady-state and dynamic flowsheeting http://www.metsim.com/
and simulation
Simapro 8 Pre Consultants Environmental Assessment http://www.pre-sustainability.com/simapro8
OpenLCA Open LCA Environmental Assessment http://www.openlca.org/
organization
ClaNG Institut für formation, growth and dissolution of second phase www.imm.rwth-aachen.de
Metallkunde und particles in solid Al-alloys
Metallphysik RWTH
Aachen

8.12 List of codes at the microstructure scale (continuum) (3xxx)

Name of code website Type of code Typical applications/ Phenomena being treated Remarks

visualisation / evaluation
DP_MICRESS www.micress.de freeware Virtual EDX mappings, line scans, Digital microstructures, native formats and vtk
manual distance/ angle measurements export/conversion
good for 2D and limited (orthogonal sections only) for 3D microstructures
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Paraview www.paraview.org freeware Powerful general 3D viewer with numerous options/filters for import/export VTK and many other formats available for both input and
output
experimental microstructures
DREAM.3D http://dream3d.bluequartz.n open source/ 3D digital microstructures, reconstruction of serial sectioning EBSD images, Powerful tool for digitization of experimental data in 2D and
et/ freeware reconstruction of light optical image stacks 3D

GeoDict www.geodict.de commercial imports CT and FIB-SEM data, filters and rotates, cuts out rectangular
structures, generates histogram, multiple thresholds:
converts .stl to voxel data. Export filters to Fluent, Abaqus, CAD and more
simpleware www.simpleware.com commercial Processing of 3D image data (MRI, CT, micro-CT, FIB-SEM...) and export
models suitable for CAD, CAE and 3D printing. Export of surface
models/meshes;
generation of CAE meshes, export of NURBS files, and new Physics modules
+SOLID, +FLOW and +LAPLACE to calculate effective material properties of
scanned samples using homogenisation techniques (see chapter 6).
ROBOMET http://www.ues.com/content/ commercial 3D digital microstructures from serial sectioning light optical microscopy
robo-met3d-analytics
synthetic microstructures
DREAM.3D http://dream3d.bluequartz.n open source/ 3D digital microstructures, generation of 3D microstructures based on statistical Native format .dream3d is based on hierarchical data format
et/ freeware data, includes also statistics generator module for multiphase structures, grain HDF5, export to VTK possible
size distributions texture etc.

MBuilder Discontinued..MBuilder has n/a Microstructure Builder or MBuilder is a strategy to construct simulated 3D Now integrated in dream3d
become part of Dream3D polycrystalline materials. The input is typically grain size and shape data as
obtained from orthogonal images (optical or SEM) or 3D datasets. The output is
a 3D voxel structure that matches the size and shape statistics provided at input.
The voxel structures can be used directly as input to Monte Carlo simulations or
can be converted to mesh structures for use in FE structural analysis.
Neper http://neper.sourceforge.net/ freeware Synthetic microstructures/meshing
MICRESS www.micress.de commercial Voronoi tesselation/ deterministic placement of regular structures Part of the MICRESS software package, Export to vtk is
(ellipsoids/cubes..,…) possible
Digimat www.e-xstream.be commercial Synthetic generation of 3D microstructures based on ellipsoids prisms main purpose of digimat is the determination of effective
properties
simpleware www.simpleware.com commercial image processing and model generation; conversion of 3D image data into
computational models for CAD, Finite Element Analysis (FEA), Computational
Fluid Dynamics (CFD) and 3D printing.
GeoDict www.geodict.com commercial structure generators for nonwovens and fiber-reinforced composites, celullose
paper structures, ceramics, dense sphere packings
standard woven structures, perforated and regular-array structures and periodic
materials, pleated structures for filters, open-cell and closed-cell foams;
manual manipulation of voxelized 3D material models
Diffusion Modelling

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DICTRA www.thermocalc.se commercial Diffusion Controlled transformations;1D multicomponent diffusion solver coupled
to thermodynamic and mobility databases
MICRESS www.micress.de commercial Multicomponent diffusion /phase equlibria
3D settings /coupling to thermodynamic and mobility datnases
precipitation modelling
TC-Prisma www.thermocalc.se commercial Based on Kampmann Wagner numerical model
MatCalc www.matcalc.at commercial Based on Maximum Entropy production rate
ClaNG www.imm.rwth-aachen.de proprietary Classical Nucleation and Growth.The statistic precipitation model "ClaNG"
predicts the formation, growth and dissolution of second phase particles in
aluminium alloys.
Potts Model
PGG3D http://matforge.org/cmu/wiki/ open source classical Potts model
pgg3d PGG-3D is a synchronous parallel grain growth code to simulate material
microstructure
phase field modelling
FiPy http://www.ctcms.nist.gov/fip freeware The FiPy framework includes terms for transient diffusion, convection and
y/ standard sources, enabling the solution of arbitrary combinations of coupled
elliptic, hyperbolic and parabolic PDEs. Currently implemented models include
phase field treatments of polycrystalline, dendritic, and electrochemical phase
transformations as well as a level set treatment of the electrodeposition process
MICRESS www.micress.de commercial The MICRostructure Evolution SImulation Software: multicomponent- Phase-field model, Diffusion, thermodynamic minimization,
multiphase-field code coupled to thermodynamic and kinetic databases; Thermomechanical equilibria
classical nucleation models; models solidification, grain growth, recrystallization
solid state transformations, coupling vthe elastic stresses/strains and to fluid
flow.
OpenPhase http://www.openphase.de freeware OpenPhase is the open source software project targeted at the phase field
simulations of complex scientific problems involving microstructure formation in
systems undergoing first order phase transformations like solid-liquid and solid-
solid transfromations as well as the structural transformations like grain growth,
or recrystallization
Pace3D http://www.iaf.hs- proprietary PACE 3D is a massive software package comprising tools which can solve
karlsruhe.de/ice/ice/nestler/i various problems like Phase-field model for microstructure formation,Navier-
ndex.php?id=113 Stokes equation and also a Lattice Boltzmann solvers for fluid flows
RheoPlast http://matforge.org/powell/wi freeware ..development is continued within FiPy since 2006
ki/RheoPlast
cellular automata tools
Sphaerosim www.ikv.rwth-aachen.de proprietary Simulation of spherulite growth in polymers
CimLib® http://www.cemef.mines- proprietary Simulation of grain structure
paristech.fr/ Cellular Automaton – Finite Element
phase-field crystal tools
Phase-Field Crystal n/a proprietary A number of academic codes on phase-field crystal is currently around but none
of them seems publicly available

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deformation modelling at the scale of the microstructure /crystal plasticity tools

DAMASK damask.mpie.de Free and open Düsseldorf Advanced MAterial Simulation Kit (F. Roters, MPIE Düsseldorf)
source RGC, CP-FEM/FFT

StrucSim http://www.ibf.rwth- proprietary "Strucsim" implements microstructure simulation into simulation of forming
aachen.de/en/research- processes. Additional to the plasto-mechanical forming process dynamic and
development/material- static microstructure development (recrystallisation processes) can be calculated.
modelling/microstructure/
T-Pack http://www.ibf.rwth- proprietary "T-Pack" was developed in cooperation between IBF and IMM of RTWH Aachen
aachen.de/en/research- during collaborative research centre 370 "integrative material modelling" and
development/material- combines iteratively the hardening and softening modell "3IVM+", developed by
modelling/microstructure/ Institute of Metalphysics (IMM), and the Taylor texture-modell (FC-texture-
modell) with the common FE-program Larstran/Shape.
(A)LAMEL See e.g. Ref [van Houtte 1982, 2002]
GIA http://www.muw.rwth- proprietary The texture model "GIA", which was recently extended to hexagonal crystals
aachen.de/cms/Materialwiss and twin formation.
enschaft-und-
Werkstofftechnik/Forschung
/Institute/Institute/~bult/IMM/
?lidx=1
MMSP http://matforge.org/cmu/wiki/ open source Mesoscale Microstructure Simulation Project Carnegie Mellon University,
mmsp Pittsburgh. Typical MMSP applications include:
Grain growth and coarsening, Precipitation reactions, Crystal growth and
solidification, Lattice based kinetic Monte Carlo, Statistical mechanics: Ising
model, classical Heisenberg model, etc. Spinodal decomposition and other
second order transformations.
VPSC http://public.lanl.gov/lebenso freeware/ The VPSC code is a multipurpose polycrystal plasticity research code, based on
/ limited the knowledge of the mechanisms of slip and twinning that are active in single
circulation crystals of arbitrary symmetry. VPSC can be used to predict the effective stress-
strain response, texture evolution, anisotropy, etc.,
HMS http://set.kuleuven.be/m2for proprietary/ The HMS model exploits the Finite Element formulation to describe the
m/projects/hms_framework academic macroscopic deformation of the material. At the macroscopic level the properties
cooperation of the material are approximated by domain specific models. The
approximations are numerically derived from appropriate physics-based
polycrystalline plasticity models, which operate at the micro-scale and provide
homogenized response.
Abaqus CP-UMAT, http://www.columbia.edu/~jk commercial A User Material (UMAT) subroutine that models the deformation of single
2079/Kysar_Research_Lab with free crystals which undergo plastic deformation can be downloaded for use with the
oratory/Single_Crystal_UMA subroutines commercial finite element code ABAQUS. (see also
T.html
CP-FFT, http://public.lanl.gov/lebenso freeware/ This formulation has been adapted to treat 3-D polycrystals deforming by
limited dislocation glide. The FFT-based model provides an exact solution of the
circulation governing equations, has better performance than a Finite Element calculation
for the same purpose and resolution, and can use voxelized microstructure data
as direct input.

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microstructure databases
MatDL http://www.matdl.org/ NIST Computational File Repository
http://nist.matdl.org/ NIST Experimental Data Repository
NIST Structural Materials Data Demonstration Project ASM
RDA Demonstration Project: DTR/PID & MGI Infrastructure
TMS Springer Integrating Materials and Manufacturing Innovation (IMMI)
further useful codes (unclassified)
magpar http://www.magpar.net/ free, open magpar is a finite element micromagnetics package which combines several Last changes to website in 2012
source unique features.
Applicability to a variety of static and dynamic micromagnetic problems including
uniaxial anisotropy, exchange, magnetostatic interactions and external fields

Materials Studio http://accelrys.com/products commercial Materials Studio is a complete modeling and simulation environment designed to
/collaborative- allow researchers in materials science and chemistry to predict and understand
science/biovia-materials- the relationships of a material’s atomic and molecular structure with its
studio/ properties and behavior. Using Materials Studio, researchers in many industries
are engineering better performing materials of all types, including
pharmaceuticals, catalysts, polymers and composites, metals and alloys,
batteries and fuel cells, and more.
WISETEX http://www.mtm.kuleuven.be freeware Textile composites; meso-modelling; internal geometry; permeability; micro- Description of code-family:
/Onderzoek/Composites/soft mechanics; finite elements; multi-level analysis http://www.mtm.kuleuven.be/Onderzoek/Composites/Researc
ware/wisetex h/meso-
macro/textile_composites_map/textile_modelling/downloads/t
extile-modelling-overview-paper-sl.pdf

MatForge http://matforge.org open source Provides a branded, trusted, non-commercial, and neutral site supporting open
source, collaborative, materials code development. Comprises a collection of
numerous codes related to microstructure formation like (some of which are
discontinued or merged into other codes). Several of the respective codes are
explicitly listed in above sections of the present table ( e.g. FiPy, MMSP )

8.13 List of thermodynamic codes and databases (continuum) (4xxx)

Name of code Website Type of code Short description

Aspen Plus www.aspentech.com/products/aspen-plus.aspx Commercial Chemical process optimisation software.

CaTCalc https://staff.aist.go.jp/k.shobu/CaTCalc/ Commercial Software that determines chemical thermodynamic equilibrium by

the Gibbs Energy minimisation.

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Chemical www.grc.nasa.gov/WWW/CEAWeb Public Calculates chemical equilibrium product concentrations from any
Equilibrium with domain set of reactants and determines thermodynamic and transport
Applications (CEA) properties for the product mixture.

CHETAH www.astm.org/BOOKSTORE/PUBS/DS51F.htm Commercial A resource for predicting both thermochemical properties and
certain reactive chemical hazards associated with a pure chemical,
a mixture of chemicals or a chemical reaction.

CP2K http://www.cp2k.org/ Open Source A program to perform atomistic and molecular simulations of solid
state, liquid, molecular and biological systems.

CULGI www.culgi.com Commercial A general purpose modelling platform including all relevant
chemical modelling tools, from molecular representation to
continuum level.

FactSage www.factsage.com Commercial A fully integrated database computing system in chemical

thermodynamics.

FluidProp www.asimptote.nl Commercial A package for the calculation of fluid properties implementing
advanced thermodynamic and transport models giving accurate
and fast predictions.

Gemini http://thermodata.online.fr/ Commercial Software for thermochemical equilibria calculation by minimisation

of the total Gibbs energy of the system under either constant
pressure or volume conditions.

GEMS http://gems.web.psi.ch/ Free for Gibbs energy minimisation software for geochemical modelling.
academia
and research

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gPROMS http://www.psenterprise.com/gproms.html Commercial Platform technology for process modelling with a link to
thermodynamic libraries.

HSC CHEMISTRY www.outotec.com/en/Products--services/HSC-Chemistry Commercial Software designed for various kinds of chemical reactions and
equilibria calculations as well as process simulation.

JMatPro www.sentesoftware.co.uk Commercial Simulation software which calculates a wide range of materials
properties for alloys and is particularly aimed at multi-component
alloys used in industrial practice.

LAMMPS Molecular http://lammps.sandia.gov/ Open Source A classical molecular dynamics code.

Dynamics Simulator

MatCalc http://matcalc.tuwien.ac.at/ Commercial A software project for computer simulation of phase

transformations in metallic systems.

MegaWatSoft www.megawatsoft.com Commercial Calculation of thermodynamic and transport properties of water

and steam, carbon dioxide, ammonia and humid air.

MELTS http://melts.ofm-research.org/ A software package designed to model phase (mineral, rock and
liquid) relations during melting and crystallization.

MODELICA https://www.modelica.org/ A non-proprietary, object-oriented, equation based language to

conveniently model complex physical systems that may link to
thermodynamic libraries.

MTDATA www.npl.co.uk/science-technology/mathematics-modelling-and- Commercial A software tool for the calculation of phase equilibria and
simulation/mtdata thermodynamic properties.

Multiflash http://www.kbcat.com/infochem-software/flow-assurance- Commercial Multiflash is a comprehensive PVT and physical properties package
that allows for modelling and solving the phase behaviour of
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software-multiflash complex mixtures and pure substances.

OpenCalphad www.opencalphad.com Open Source An informal international collaboration of scientists and

researchers interested in the development of high quality software
and databases for thermodynamic calculations for all kinds of
applications.

Pandat www.computherm.com Commercial An integrated computational tool developed on the basis of the
CALPHAD (CALculation of PHAse Diagram) approach for multi-
component phase diagram calculation and materials property
simulation.

Perple_X www.perplex.ethz.ch A thermodynamic calculation package suitable for rapidly creating

phase diagrams of all types.

Simulis www.prosim.net Commercial A calculation server for thermophysical properties and phase
Thermodynamics equilibria calculations on pure components and mixtures.

THERMOCALC www.metamorph.geo.uni-mainz.de/thermocalc A thermodynamic calculation program that uses an internally-

consistent thermodynamic dataset to undertake thermobarometry
and phase diagram calculations for metamorphic rocks.

Thermo-Calc www.thermocalc.com Commercial A powerful software package for the calculation of thermodynamic
and phase equilibria. In conjunction with suitable thermodynamic
databases, assessed using the CALPHAD approach, Thermo-Calc
can be used for a wide variety of applications.

ThermoDataEngine http://trc.nist.gov/ Commercial Provides critically evaluated thermodynamic and transport

(TDE) property data on demand using an expert system to extract data

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from the TRC Source data archive.

T-MATS www.grc.nasa.gov/WWW/cdtb/software/t-mats.html Open Source A graphical thermodynamic simulation package built in

MATLAB/Simulink (The MathWorks, Inc).

VMGSim http://www.virtualmaterials.com/ Commercial Process simulator for the oil, gas and chemical industries.

8.14 List of discrete model codes (5xxx)

List of discrete dislocation dynamics DDD model codes (52xx)

No Name of Information or reference Software developer or provider License Description

code
5201 ParaDiS http://paradis.stanford.edu/ Lawrence Livermore National Laboratory, CA- Free A C++ code based on the nodal model that uses the MPI library for parallel
USA calculations. Modelling of bcc and fcc structures is possible.
5202 micro3d http://www.cmm.wsu.edu/D Washington State University, WA-USA Free A Fortran code based on the nodal model for large scale parallel simulations.
ownloads/Downloads.html Modelling of bcc and fcc structures is possible.
5203 TRIDIS http://www.numodis.fr/tridis Laboratoire SIMAP, Grenoble-INP, CNRS, Free A serial code based on the network model. Modelling of fcc, bcc and hcp
/ France structures is possible.
5204 microMegas http://zig.onera.fr/mm_hom Laboratoire d'Etude des Microstructures, Free A Fortran code based on the network model, which can run on clusters. Modelling
e_page/ CNRS-ONERA, France of different crystal structures, namely fcc, bcc, hcp and dc, is possible.

List of MD/MC model codes (53xx)

No Name of Information or reference Software developer or provider License Description
code
5301 Abalone http://en.wikipedia.org/wiki/A Agile Molecule Free Biomolecular modelling and protein folding, MD, MC, Replica exchange method
balone_(molecular_mechanics) http://www.biomolecular- (REM), IW.
modeling.com/Abalone/index.html
5302 ACEMD http://pubs.acs.org/doi/abs/10. Acellera Ltd http://www.acellera.com/acemd Commercial/ Free MD with CHARMM or Amber force fields (FF).
1021/ct9000685

57
 Grant Agreement No: 760173
D3.1

5303 ADUN http://dx.doi.org/10.1002%2Fjc Computational Biophysics and Biochemistry GPL MD and quantum mechanics (QM), molecular mechanics (MM) using CHARMM,
c.20312 Laboratory, UPF, Barcelona, Spain Amber FFs.
http://adun.imim.es/
5304 AMBER http://en.wikipedia.org/wiki/A AMBER community http://ambermd.org/ Commercial Modeling toolkit and FF database.
MBER
5305 Ascalaph http://en.wikipedia.org/wiki/As Ascalaph project http://www.biomolecular- GPL MD simulations of DNA, proteins, hydrocarbons, ...
Designer calaph_Designer modeling.com/Products.html
5306 ASE https://wiki.fysik.dtu.dk/ase/ CAMD, DTU, Lyngby, Denmark GPL Atomic Simulation Environment: GUI to many electronic-structure codes, MD,
http://www.fysik.dtu.dk/english/Research/C QM, simulations for solids and molecules
AMD/About-CAMD
5307 CHARMM http://en.wikipedia.org/wiki/C Martin Karplus, Commercial Chemistry at HARvard Macromolecular Mechanics, MD, MM tools and FF
HARMM http://en.wikipedia.org/wiki/Martin_Karplus database
CHARMM developer network, Accelrys
http://accelrys.com/

5308 COSMOS COSMOS Software Commercial/ Free QM, MM, FF set, molecule builder and viewer.
http://www.cosmos-software.de/
5309 CP2K http://en.wikipedia.org/wiki/CP CP2K http://cp2k.org/ development team GPL Open source QM, MD, MM simulations of solid state, liquid, molecular, and
2K http://sourceforge.net/p/cp2k/_members/ biological systems
5310 Culgi Culgi BV http://www.culgi.com/ Commercial Atomistic simulations and mesoscale methods.
5311 Desmond http://en.wikipedia.org/wiki/D D E Shaw Research Commercial / High Performance MD. Comes with a comprehensive GUI for building, visualizing,
esmond_(software) http://deshawresearch.com/resources.html Free and reviewing results as well as calculation setup up and launching.
Schrödinger
http://www.schrodinger.com/
5312 Discovery http://accelrys.com/products/d Accelrys/Biovia Commercial Software environments for QM, MD, and other chemical and materials science
Studio, iscovery-studio/, http://accelrys.com/ simulations.
Materials http://accelrys.com/products/
Studio materials-studio/
5313 GROMACS http://en.wikipedia.org/wiki/G GROMACS developers‘ network GPL High performance MD
ROMACS
5314 GROMOS http://en.wikipedia.org/wiki/G GROMOS network Modelling software for biomolecules
ROMOS http://www.gromos.net/
BIOMOS b.v
[email protected]
5315 GULP Julian Gale, Curtin University, Australia Academic General utility lattice program for MM, MD, FF set
http://nanochemistry.curtin.edu.au/gulp/
5316 LAMMPS http://en.wikipedia.org/wiki/LA Sandia National Labs GPL High-performance MD tools and utilities
MMPS http://lammps.sandia.gov/
5317 MacroMo http://en.wikipedia.org/wiki/M Schrödinger http://www.schrodinger.com/ Commercial Multiscale modeliing tools, Maestro GUI, interfaces, databases, and analysis.
58
 Grant Agreement No: 760173
D3.1

del acroModel
5318 MAPS Scienomics Commercial Building, visualization and analysis tools, interfaces to simulation engines.
http://www.scienomics.com/products/molec
ular-modeling-platform/
5319 Materials https://staff.aist.go.jp/h.ogawa Hiroshi Ogawa, AIST, Tsukuba, Japan Free Online tools for building atomistic models of grain boundaries (GBstudio),
Simulator /Hsim/indexE.html https://staff.aist.go.jp/h.ogawa/Hsim/indexE dislocations (DLstudio), and nanoparticles (NPstudio).
.html
5320 MedeA Materials Design Commercial Combines experimental databases with computational engines (VASP, LAMMPS,
http://www.materialsdesign.com/ GIBBS, MOPAC, Gaussian, Phonon) with prediction, analysis, and visualization
tools in an integrated Flowchart environment.
5321 MMonCa http://www.materials.imdea.or Dr. I. Martin-Bragado. IMDEA Materials Apache2 (Open KMC tool that provides:
g/MMonCa Institute http://www.materials.imdea.org/ Source) * Process simulation
* Crystal growth
* Damage irradiation evolution
* Microestructure simulation
5322 MOE Chemical Computing Group Commercial Molecular Operating Environment
http://www.chemcomp.com/
5323 ORAC http://www.chim.unifi.it/orac/ ORAC team at CEA, France, and Florence Free MD, MM for Biomolecular Systems
University, Italy
http://www.chim.unifi.it/orac/#toc2
5324 NAMD + http://en.wikipedia.org/wiki/N Beckman Institute Academic Massive parallel MD code and viewer/analyser.
VMD AMD, http://www.ks.uiuc.edu/Research/vmd/
http://en.wikipedia.org/wiki/Vi
sual_Molecular_Dynamics
5325 NWChem http://en.wikipedia.org/wiki/N NWChem Development Consortium GPL High-performance QM/MM simulation software
WChem http://www.nwchem-sw.org/
5326 PHON http://chianti.geol.ucl.ac.uk/~d Dario Alfè, University College London, UK Free Module for phonon spectrum and thermal property calculations. Interface to an
ario/pubblicazioni/COMPHY379 http://www.homepages.ucl.ac.uk/~ucfbdxa/ electronic structure code to get the force constants.
2.pdf phon/
5327 Phonopy http://phonopy.sourceforge.ne Atsushi Togo, Kyoto University, Japan Free An open source package of phonon calculations based on the supercell approach.
t/ http://atztogo.users.sourceforge.net/ Interface to VASP, Wien2K, Abinit, QE, FHI-aims.
(http://atztogo.github.io/)
5328 RedMD http://dx.doi.org/10.1002%2Fjc ICM, Univ. of Warsaw, Poland GPL Reduced MD. Package for coarse-grained simulations.
c.21223 http://bionano.icm.edu.pl/software/redmd
5329 StruMM3 Exorga, Inc. http://www.exorga.com/ Commercial / MM software with molecule builder and viewer, and analyser
D Free
(STR3DI32)
5330 SCIGRESS http://en.wikipedia.org/wiki/Sc SCIGRESS http://www.scigress.com/ Commercial QM/MM, MD, builder, analyser.
igress
59
 Grant Agreement No: 760173
D3.1

5331 TINKER http://en.wikipedia.org/wiki/TI Washington University Free Software tools for molecular design
NKER http://dasher.wustl.edu/tinker/
5332 VEGA ZZ Vega ZZ network http://www.vegazz.net/ Academic 3D viewers and analysers, MOPAC and NAMD interfaces, database engine,
parallel design,
5333 VLifeMDS vLife Sciences Technologies Commercial Complete MM package and toolkit for combinatorial studies.
http://www.vlifesciences.com/
5334 WHAT IF Radboud Univ., The Netherlands Commercial Visualizer and GUI to GROMACS
http://swift.cmbi.ru.nl/whatif/
5335 YASARA YASARA community http://yasara.org/ Commercial Yet Another Scientific Artificial Reality Application: portable MM code.

List of electronic structure codes (with origin Quantum Chemistry)(54xx)

No Name of code Information or reference Software developer or provider License Description

5401 ACES II and http://www.qtp.ufl.edu/AC University of Florida, Gainesville, FL, USA. GPL Advanced Concepts in Electronic Structure Theory: DFT, HF, post-HF
ACES III ES/ [email protected]
5402 ADF http://www.scm.com/ Dr. S. J. A. van Gisbergen, [email protected] Commercial Amsterdam Density Functional
CEO, Scientific Computing & Modelling NV,
Vrije Universiteit, Amsterdam, The
Netherlands.
5403 CASINO (QMC) http://www.tcm.phy.cam.a Dr. Richard Needs [email protected], TCM Academic Quantum Monte Carlo program
c.uk/~mdt26/casino2.html Group, Cavendish Lab., Cambridge, UK.
5404 CFOUR http://www.cfour.de/ Prof. Jürgen Gauß [email protected], Academic Coupled-Cluster techniques for Computational Chemistry
Mainz, GERMANY.
5405 COLUMBUS http://www.univie.ac.at/co Hans Lischka [email protected], Academic Computational chemistry software suite, related to DALTON.
lumbus/ University of Vienna, Austria.
5406 CRYSTAL http://www.crystal.unito.it Prof. Roberto Dovesi Commercial / Quantum chemistry (QC) program for crystals.
/ [email protected], University of Academic
Torino, Torino, ITALY.
5407 DALTON http://daltonprogram.org/ Prof. Trygve Ulf Helgaker, Universitetet i Academic Molecular electronic structure program suite
Oslo, NORWAY.
5408 DIRAC http://wiki.chem.vu.nl/dira Prof. Trond Saue [email protected] Academic Relativistic QC program for molecules
c/index.php/Dirac_Program tlse.fr, Université Paul Sabatier (Toulouse III),
FRANCE.
5409 ErgoSCF http://www.ergoscf.org/ Elias Rudberg, Emanuel H. Rubensson, and GPL QC program for large-scale self-consistent field calculations.
Pawel Salek, [email protected].
5410 FHI-aims https://aimsclub.fhi- Prof. Matthias Scheffler scheffler@fhi- Commercial Full-Potential, All-Electron code, Numeric Basis Functions

60
 Grant Agreement No: 760173
D3.1

berlin.mpg.de/ berlin.mpg.de, Fritz Haber Institute of the

Max Planck Society, Berlin, GERMANY.
5411 FreeON http://en.wikipedia.org/wik Matt Challacombe [email protected], Los GPL Experimental, open source (GPL) suite of programs for linear scaling quantum
i/FreeON Alamos National Laboratory, USA. chemistry, formerly known as MondoSCF.
5412 Firefly / PC http://classic.chem.msu.su/ Dr. Alex A. Granovsky Academic QC program for x86, x86-64 processors
GAMESS gran/gamess/index.html [email protected], Moscow State
University, RUSSIA.
5413 GAMESS (UK) http://www.cfs.dl.ac.uk/ Prof. Martyn F. Guest [email protected], Commercial/ General purpose ab initio molecular electronic structure program for DFT, HF, and
Carrdiff University, Wales, UK. Academic (UK) post-HF.
5414 GAMESS (US) http://www.msg.ameslab.g Prof. Mark S. Gordon, Iowa State University, Academic --
ov/gamess/ Ames, IA, USA
5415 GAUSSIAN http://www.gaussian.com/ Gaussian Inc., Wallingford, CT USA. Commercial QC program released in 1970 by John Pople et al.
[email protected]
5416 Jaguar http://www.schrodinger.co Schrödinger Inc. [email protected] Commercial QC package for both gas and solution phases.
m/
5417 MOLCAS http://www.molcas.org/ Dr. Valera Veryazov [email protected], Commercial Ab initio quantum chemistry software package for molecules.
Lund University, SWEDEN.
5418 MOLPRO http://www.molpro.net/ Prof. Hans-Joachim Werner Commercial Quantum Chemistry Package
[email protected],
Universität Stuttgart, GERMANY.
5420 MPQC http://www.mpqc.org/ Prof. Edward Valeev [email protected], LPGL Massively Parallel Quantum Chemistry
Virginia Tech, Blacksburg, USA.
5421 NWChem http://www.nwchem- Bert de Jong [email protected], Pacific Educational Northwest Computational Chemistry Package
sw.org/ Northwest National Laboratory, Richland,
WA, USA.
5422 ORCA http://www.cec.mpg.de/for Prof. Dr. Frank Neese (Secretary Petra Steiger Academic An ab initio, DFT and semiempirical SCF-MO package.
um/ [email protected]), MPI für
Chemische Energiekonversion, Postfach,
GERMANY.
5423 PSI http://www.psicode.org/ Prof. Henry F. Schaefer [email protected], GPL Open-source suite of ab initio quantum chemistry programs designed for serial or
University of Georgia, Athens, GA, USA. parallel simulations of molecular properties with more than 2500 basis functions.
5424 PyQuante http://pyquante.sourceforg Prof. Rick Muller [email protected], Sandia BSD Python Quantum Chemistry: an open-source suite of programs for developing
e.net/ National Labs, Albuquerque, NM, USA. quantum chemistry methods.
5425 Q-Chem http://www.q-chem.com/ Q-Chem, Inc., Pleasanton, CA, USA. Commercial Ab initio quantum chemistry package for accurate predictions of molecular
structures, reactivities, and vibrational, electronic and NMR spectra (DFT/HF
calculations and post-HF correlation methods).
5426 Quantemol-N http://quantemol.com/ Quantemol Ltd., University College London, Academic/ Code to compute observables of electron-molecule collisions such as:
London, UK. [email protected] Commercial •Elastic cross-sections

61
 Grant Agreement No: 760173
D3.1

•Electronic excitation cross-sections •Electron impact dissociation

•Ionisation cross-sections
•Scattering reaction rate …
5427 Spartan http://en.wikipedia.org/wik Wavefunction, Inc., Irvine, CA, USA. Commercial Application containing codes for molecular mechanics, semi-empirical methods,
i/Spartan_(software) http://www.wavefun.com/ HF, DFT, and post-HF models.
5428 Siam Quantum https://sites.google.com/sit Dr. Teepanis Chachiyo [email protected] GPL An ab initio quantum chemistry program for molecules within HF and MP2
e/siamquantum/ Khon Kaen Univ., Khon Kaen, Thailand. method.
5429 TeraChem http://en.wikipedia.org/wik PetaChem, LLC, Los Altos Hills, CA, USA. Commercial QC, ab initio MD code to run on Graphics Processing Units (GPUs).
i/TeraChem http://petachem.com/

5430 TURBOMOLE http://www.turbomole.co DrTURBOMOLE GmbH, Commercial Program Package large-scale quantum chemical simulations of molecules,
m/ Karlsruhe, GERMANY. contact@turbomole- clusters, and periodic solids using Gaussian basis sets and predictive electronic
gmbh.com structure methods such as (time-dependent) density functional theory (TDDFT),
second-order Møller–Plesset theory, and explicitly correlated coupled cluster (CC)
methods.

List of electronic structure codes (with origin Solid State Physics)(54xx)

No Name of code Information or reference Software developer or provider License Description

5431 ABINIT http://www.abinit.org/ Prof. Xavier Gonze GPL DFT pseudopotential, planewave code
[email protected], Université
catholique de Louvain, BELGIUM
5432 CASTEP http://www.castep.org/ Prof. Mike Payne [email protected], TCM Commercial / CAmbridge Serial Total Energy Package
Group, Cavendish Lab., Cambridge, UK Academic
5433 CPMD http://www.cpmd.org/ Dr. Alessandro Curioni [email protected], Academic Car-Parrinello Molecular Dynamics, linked to QE
Zurich Research Laboratory, Switzerland
5434 DACAPO https://wiki.fysik.dtu.dk/da CAMD, Technical University of Denmark. GPL DFT total energy program, linked to ASE
capo/dacapo http://www.fysik.dtu.dk/english/research/ca
md/
5435 ELK http://elk.sourceforge.net/ Dr. Kay Dewhurst [email protected], GPL DFT full-potential code, related to EXCITING
MPI of Microstructure Physics, Germany
5436 EXCITING http://exciting-code.org/ Dr. Pasquale Pavone [email protected] GPL Full-potential all-electron DFT code
berlin.de, Humboldt-Universität Berlin,
Germany

62
 Grant Agreement No: 760173
D3.1

5437 FLEUR http://www.flapw.de/ Prof. Dr. Stefan Blügel S.Bluegel@fz- Academic The Jülich FLAPW code family, full-potential all-electron DFT
juelich.de, Peter Grünberg Institute (PGI-1)
and Institute for Advanced Simulation (IAS-
1), Jülich, Germany
5438 FPLO http://www.fplo.de/ Dr. Klaus Koepernik k.koepernik@ifw- Academic Full-potential local-orbital minimum-basis code. Full relativism, alloy disorder.
dresden.de, IFW Dresden, GERMANY.
5439 HiLAPW http://home.hiroshima- Prof. Tamio Oguchi oguchi@hiroshima- Academic Hiroshima Linear-Augmented-Plane-Wave
u.ac.jp/fpc/manuals/HiLAP u.ac.jp, Hiroshima University, JAPAN
W/HiLAPW.html
5440 JDFTx http://jdftx.sourceforge.net Prof. Tomás Arias GPL Joint Density Functional Theory, formerly DFT++
/ [email protected], Cornell
University, Ithaca, NY, USA
5441 LM Suite http://www.lmsuite.org/ Mark van Schilfgaarde Academic Offers a range of first principles codes with a linear muffin tin orbital (LMTO) basis
http://www.kcl.ac.uk/nms/depts/physics/pe set to describe the electronic structure of different materials. Also includes an
ople/academicstaff/van-Schilfgaarde-.aspx, empirical tight-binding code TBE.
King’s College London, United Kingdom
5442 ONETEP http://www2.tcm.phy.cam. Prof. Peter Haynes [email protected], Commercial / Order-N Electronic Total Energy Package
ac.uk/onetep/ Imperial College London, United Kingdom Academic
5443 OpenAtom http://charm.cs.uiuc.edu/O Prof. Laxmikant V. Kale [email protected], Academic Car-Parrinello Ab-Initio Molecular Dynamics software
penAtom/ Siebel Center for Comp Sci., Urbana, IL, USA
5444 QE: Quantum http://www.quantum- Prof. Stefano Baroni [email protected], GPL Modular Package involving: PWscf, PWCOND, PHONON, CPMD, YAMBO...
ESPRESSO espresso.org/ International School of Advanced Studies
(SISSA), Trieste, ITALY
5445 VASP http://www.vasp.at/ VASP team, Computational Materials Physics, Commercial Vienna Ab-initio Simulation Package is a computer program for atomic scale
Vienna, Austria materials modelling, e.g. electronic structure calculations and quantum-
[email protected] mechanical molecular dynamics, from first principles.
5446 WIEN2k http://www.wien2k.at/ Prof. Karlheinz Schwarz Commercial Code for electronic structure calculations of solids using density functional theory
[email protected], Dr. Peter (DFT). It is based on the full-potential (linearized) augmented plane-wave
Blaha [email protected], TU ((L)APW) + local orbitals (lo) method. WIEN2k is an all-electron scheme including
Wien, AUSTRIA relativistic effects.
5447 RSPt http://fplmto-rspt.org/ Prof. John M. Wills [email protected], Los Alamos Academic, open Relativistic Spin-Polarized (test) - a full-potential LMTO code for spin-polarised
National Laboratory, USA; Prof. Olle Eriksson source and/or spin-orbit calculations with several LDA and GGA functionals
[email protected], Uppsala implemented.
University, Sweden
5448 TB-LMTO http://www2.fkf.mpg.de/a Ole Krogh Andersen [email protected], MPI Academic The Stuttgart TB-LMTO program
ndersen/ for Solid State Research, Germany
5449 LR-LMTO; http://www.physics.ucdavis Prof. Sergei Savrasov Academic Linear Response LMTO; LmtART - Full Potential LMTO Program
LmtART .edu/~mindlab/MaterialRes [email protected], University of
earch/Scientific/index_lmta California, Davis CA, USA
63
 Grant Agreement No: 760173
D3.1

rt.htm
5450 SPR-KKR http://ebert.cup.uni- Prof. Dr. Hubert Ebert Academic Full-potential all-electron code for ordered and disordered alloys
muenchen.de/ [email protected],
Ludwig-Maximilians-Universität München,
Germany.
5451 EMTO http://docs.snic.se/wiki/EM Prof. Levente Vitos [email protected] and Prof. Academic Exact Muffin-tin Orbital method. All-electron code for ordered and disordered
TO Andrei Ruban [email protected], KTH Royal alloys.
Institute of Technology, Stockholm, SWEDEN.
5452 BigDFT http://bigdft.org/ Dr. Luigi Genovese [email protected], GPL DFT massively parallel electronic structure code
Institut Nanosciences et Cryogénie,
SP2M/L_Sim, Grenoble, FRANCE
5453 CP2K http://www.cp2k.org/ Dr. Matthias Krack [email protected], GPL, Open source Molecular Dynamics, includes QUICKSTEP for DFT calculations
OHSA/D07, Villigen PSI, Switzerland
5454 DFT++ http://jdftx.sourceforge.net Prof. Tomás Arias GPL New name: JDFTx
/ [email protected], Cornell
University, Ithaca, NY, USA
5455 MADNESS http://code.google.com/p/ Prof. Robert J. Harrison GPL Multiresolution Adaptive Numerical Environment for Scientific Simulation
m-a-d-n-e-s-s/ [email protected], Inst. for
Advanced Comput.Science, Stony Brook
University, NY, USA.
5456 CONQUEST http://www.order-n.org/ Dr. David Bowler [email protected] Academic Linear scaling, or O(N), DFT electronic structure code
and Emer. Prof. Mike Gillan
[email protected], University College
London, UK.
5457 DFTB+ http://www.dftb-plus.info/ Dr. Bálint Aradi [email protected] Academic/ Density Functional based Tight Binding
bremen.de, Universität Bremen, GERMANY. Commercial
5458 DMol3 http://people.web.psi.ch/d Dr. Bernard Delley [email protected], Commercial DFT code for molecules, surfaces, and crystals with numerical basis
elley/dmol3.html WHGA/123, Villigen PSI, Switzerland.
5459 GPAW https://wiki.fysik.dtu.dk/gp Prof. Karsten Wedel Jacobsen GPL Grid-based projector-augmented wave method
aw/ [email protected], CAMD, DTU, Lyngby,
DENMARK.
http://www.fysik.dtu.dk/english/research/ca
md/
5460 Octopus http://www.tddft.org/progr Carlo Andrea Rozzi GPL Pseudopotential ab initio electronic structure calculations within density-
ams/octopus/ [email protected], CNR-INFM functional theory (DFT), in its time-dependent form (TDDFT).
Università di Modena e Reggio Emilia,
Modena, ITALY.
5461 OpenMX http://www.openmx- Prof. Taisuke Ozaki [email protected], Japan GPL Open source package for Material eXplorer
square.org/ Advanced Institute of Science and
64
 Grant Agreement No: 760173
D3.1

Technology (JAIST), Japan.

5462 PLATO http://homepages.lboro.ac. Dr. Steven Kenny [email protected], Academic Package for Linear Combination of Atomic Orbitals
uk/~masdk/plato.html Loughborough University, Loughborough,
Leicestershire, LE11 3TU, UK.
5463 SIESTA http://departments.icmab. Prof. Pablo Ordejón [email protected], Academic Spanish Initiative for Electronic Simulations
es/leem/siesta/ UAB, Bellaterra (Barcelona), Spain.

8.15 List of homogenisation tools (6xxx)

6600 Composite Modeling Platform (including all following sub-categories)
6610 Computation of effective properties based on different homogenization approaches (e.g. rule of mixture, mean-field, etc.
…)
6620 Pre- (and Post-) processing tool to support the computation of effective properties via FEA based on a realistic
representation of the material microstructure in RVEs
6630 Mapping of effective properties based on results from manufacturing simulation
6640 Other

SW/ Name Web Type Description

Cat
6600 Digimat www.e-xstream.com Commercial Composite simulation platform that enables to predict material properties from micro scale via FEA based and mean
field homogenization methods. Micro-macro coupling is possible for a wide range of FE solvers. Mapping bridges the
gap to manufacturing simulations and allows for integrative simulations. Full solutions for chosen tasks are available
(e.g. injection molded parts, screening of UD composite properties, design of honeycomb core plates).

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SW/ Name Web Type Description

Cat
6610 4aMicromec http://www.4a- Commercial Calculation of material properties for composite systems based on per-phase properties and microstructure
engineering.at/de/produk information.
te/4amicromec.html
6610 ESAComp http://www.esacomp.co Commercial Micromechanical based analysis of composites, from preliminary design of layered structures to the analyses of
m/overview/what-is- details
esacomp
6610 MCQ Composites http://www.alphastarcor Commercial Characterization and qualification of composite material properties based on Classical Laminate Theory (CLT) and
p.com/sections/Products/ micromechanics
MCQ-
Composites/index.jsp
6610 Swift Comp http://analyswift.com/pr Commercial General-purpose micromechanics analysis for heterogeneous materials for the prediction of effective multi-physical
oducts/swiftcomp- properties based on Variational Asymptotical Method for Unit Cell Homogenization (VAMUCH)
vamuch-micromechanics-
modeling-of-
heterogeneous-
materials/
6610 HELIUS Composites http://www.autodesk.in/ Commercial Tool to understand the behavior of composite materials, laminates and simple structures
products/helius-
composite/overview
6610 HELIUS MatSim http://www.firehole.com Commercial Web-based tool to simulate composite lamina properties based on constituent (fiber and matrix) level data and fiber
/news/newsitem.aspx?id volume
=111
6610 MultiMech http://multimechanics.co Commercial Structural analysis of advanced composite parts and materials

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m/
6610 Multiscale.Sim http://www.cybernet.co.j Commercial Homogenization method based multi-physics analysis tool for the determination of equivalent material properties
p/ansys/multiscale/multis
cale_sim/
6610 JMatPro http://www.sentesoftwar Commercial Simulation software to calculate a wide range of material properties of (multi-component) alloys
e.co.uk/jmatpro.aspx
6610 VIPPER http://www.materials.im (Non)- Simulation tool developed to predict ply properties of fiber-reinforced composite materials from the properties and
dea.org/VIPPER commercial spatial distribution of the different phases and interfaces in the composite
6610 Analyswift / http://analyswift.com/20 Commercial General-purpose micromechanics analysis for heterogeneous materials with complex microstructure that predicts
Swiftcomp 14/09/analyswifts- effective properties and recovers detailed multi-physical field distribution within the microstructure
composite-simulation-
tools-available-online-
through-cdmhub-web-
platform-at-purdue-
university/
6610 Genoa http://www.ascgenoa.co Commercial Engineering material characterization, durability & damage tolerance and reliability software suite providing Micro-
m/ macro Progressive Failure Analysis (PFA) capability
6610 Cadec http://en.cadec- Non- Online application that performs composite materials analysis as described in the textbook Introduction to
online.com/ commercial Composite Materials Design
6610 Zebulon/Z-set http://www.zset- Commercial Simulation of mixed mode delamination in composite laminate structures under complex combined tensile,
software.com/ compressive and flexural loads
6610 4A Impetus http://www.4a- Commercial Computation of effective properties for fiber re-enforced composites based on per-phase material data and
Micromech engineering.at/de/produk microstructure information
te/4amicromec.html
6610 NASA-GMC http://www.grc.nasa.gov/ Non- Micromechanics Analysis Code based on the Generalized Method of Cells for the prediction of elastic and inelastic
WWW/StructuresMateria commercial thermomechanical and piezo/magneto-electric responses of multi-phased materials including an interface to Abaqus

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ls/MLP/software/mac- FEA software

gmc/

SW/ Name Web Type Description

Cat
6620 HOMAT Commercial Computation of effective properties of metals based on grain microstructure
6620 DAMASK http://damask.mpie.de/ Non- Simulation of crystal plasticity within a finite-strain continuum mechanical framework
commercial
6620 MedTool http://www.dr- Non- Fully automatic preparation and analysis of simulation models from 3D image data including material
pahr.at/software.php commercial homogenization and interfaces to finite element solvers
6620 GeoDict http://www.geodict.com/ Commercial Complete software solution for multi-scale 3D image processing, visualization, simulation-driven property
Solutions/aboutGD.php characterization, material development and process optimization.
6620 Wisetex https://www.mtm.kuleuv Commercial Integrated tool for modelling textiles and textile composites with the purpose of predicting material properties
en.be/Onderzoek/Compo
sites/software
6620 Neper http://neper.sourceforge. Non- Software package for poly-crystal generation and meshing
net/ commercial
6620 DREAM.3D http://dream3d.bluequar Non- Generation of synthetic RVE
tz.net/ commercial
6620 SphäroSim http://aixvipmap.iehk.rwt Non- Generation of meso-scale RVE based on spherolite growth in semi-crystalline polymers
h- commercial
aachen.de/index.php?id=
2#
6620 OOF http://www.nist.gov/mml Non- Calculation of macroscopic properties from images of real or simulated microstructures
/ctcms/oof/ commercial

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6620 TexGen http://texgen.sourceforg Non- Geometry generation of textile structures used for the computation of properties (permeability and composite
e.net/index.php/Main_Pa commercial mechanical behavior)
ge
6620 Palmyra http://www.matsim.ch/p Commercial Design of new composite materials by microstructure generation and calculation of physical properties
roducts/palmyra.html

Categ Name Web Type Description

ory
6630 Sundance http://inthefold.autodesk.c Commercial Mapping of effective properties onto structural FEA models based on injection molding simulations
om/in_the_fold/2014/11/p
roject-sundance-graduate-
bolsters-autodesk-
simulation-composite-
analysis-offering.html
6630 Converse http://www.simcon- Commercial Mapping of effective properties onto structural FEA models based on injection molding simulations
worldwide.com/wb/pages/
en/products/converse.php?
lang=EN
6630 Ultrasim http://www.plasticsportal.n (Non- Mapping of effective properties onto structural FEA models based on processing simulations (mainly injection
et/wa/plasticsEU~pl_PL/po )commercial molding)
rtal/show/content/technica
l_resources/ultrasim/ultrasi
m
6630 SigmaLink http://www.sigmasoft.de/si Commercial Mapping of effective properties onto structural FEA models based on injection molding simulations
gmasoft-virtual-

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molding/products/add-
ons/sigmalink/
6630 Ansys MoldSim https://caeai.com/resource Commercial Mapping of effective properties onto structural FEA models based on injection molding simulations
s/getting-started-ansys-
composite-preppost-acp
6630 Ansys ACP https://caeai.com/resource Commercial Provides all the necessary functionality for the analysis of layered composite structures
s/getting-started-ansys-
composite-preppost-acp
6630 Simufact http://www.simufact.de/en Commercial Simulation solution for metal forming, welding and heat treatment with the ability to simulate the entire
/index.html manufacturing process chain including the material behavior taken into account in structural analyses.

SW/ Name Web Type Description

cat
6640 (Pre)VABS http://analyswift.com/prod Commercial Decoupling 3D slender solids with complex microstructure into simple engineering beam models
ucts/vabs-cross-sectional-
analysis-tool-for-
composite-beams/
6640 HyperSizer http://hypersizer.com/prod Commercial Tool for composite optimization based on statistical methods
ucts/pro.php
6640 Smart+ http://www.lem3.fr/chemis Non- C++ library with emphasis on speed and ease-of-use that facilitates the implementation of up-to-date constitutive
ky/smartplus/ commercial model for materials in Finite Element Analysis Packages including tools to analyze the behavior of material
considering load at the material point level
6640 GrantaDesign http://www.grantadesign.c Commercial Material database providing reference data covering many categories of properties for metals, plastics, ceramics,
om/products/mi/gateway.h composites, and natural materials
tm

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8.16 List of meshing and visualisation tools (7xxx)

Public domain, downloadable and university codes for mesh generation (source: www.robertschneiders.de/meshgeneration/software.html):

 Triangular: Tri>
 Quadrilateral: Qua>
 Tetrahedral: Tet>
 Unstructured hexahedral: Hex>
 2D structured: 2str>
 3D structured: 3str>
 Surface meshes: Sur>
 A list of public domain, downloadable and university codes:
 ADMesh (Anthony D. Martin): A program for processing triangulated solid meshes in STL format. Tri> Sur>
 ANGENER (Vit Dolejsi): 2D triangulation using anisotropic mesh adaptation. Tri>
 AUTOMESH2D (Shandong University): a fully automatic adaptive quad mesh generator, especially suited for metal forming simulation.
Qua>
 CAMINO (Tao Chen): 3D/2D meshing program using a generalized octree/quadtree approach. Tri> Tet>
 Cart3D (Michael J. Aftosmis): Pre-processing tools and mesh generator "cubes" for cartesian mesh generation. Sur> Hex>
 CGAL mesh generation (CGAL): Various packages for triangle and tetrahedral mesh generation. Distributed under a dual license. Tri>
Sur> Tet>
 CGM (Tim Tautges): a code library which provides geometry functionality used for mesh generation and other applications.
 Chimera Grid Tools (William M. Chan): A software package containing a variety of tools for the Chimera overset grid approach for
solving complex configuration problems. 3str>
 COG 2.0 (Ilja Schmelzer): A grid generation package for 2D an 3D grid generation. An essential part is public domain. It's aim is to create
Delaunay grids with few nodes for complex geometries. Tri> Tet>
 CQMesh (Marcelo Siqueira): AC++ program for generating convex quadrilateral meshes of arbitrary polygonal domains. Qua>

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 CSCMDO (from Bill Jones): A general purpose multi-block three-dimensional volume grid generator which is suitable for Multi-
disciplinary Design Optimization. 3str>
 CUBIT (SANDIA, BYU): a two- and three-dimensional finite element mesh generation tool which is being developed to pursue the goal
of robust and unattended mesh generation (quadrilateral and hexahedral element meshes). Qua> Hex>
 delaundo (Jens-Dominik Müller): A 2-D Delaunay mesh generator delaundo that produces high quality triangular grids. Tri>
 DelIso (Tamal K. Dey): can mesh an Iso-surface from volume data with Delaunay triangles that have bounded aspect ratio. Sur>
 Delos (Olivier Stab): An automatic 2D mesh generator for "almost flat surfaces". Tri>
 DelPSC (Tamal K. Dey): Can produce a quality Delaunay mesh(weighted) for a large class of three dimensional domains. The algorithm
guarantees that almost all triangles and tetrahedra have bounded radius-edge ratio except a few ones in the vicinity of small input angles or
near the boundary. Sur> Tet>
 DIAMESH (Alain Rassineux): 2D triangular mesh generation, 3D tet meshing and surface remeshing. Tri> Tet> Sur>
 Discretizer (Björn Bergqvist): An interactive mesh creation tool, block-structured meshes for cfd applications. 3str>
 DistMesh (Per-Olof Perrson): A simple MATLAB code for generation of unstructured triangular and tetrahedral meshes. Tri> Tet>
 enGrid (enGits): Tetrahedral grid generation with prismatic boundary layers. Tet>
 EZ4U (LACAN): Quadrilateral unstructured mesh generation, with graphical user interface. Qua>
 felicity (Shawn Walker): An algorithm for generating unstructured (triangle and tetrahedral) meshes with guaranteed angle bounds. Tri>
Tet>
 femmesh (Medical Physics, UCL): A UNIX/OpenWindows program designed to interactively generate 2D FEM meshes composed of 3-
noded triangular elements. Tri>
 FIST (Martin Held): A robust polygon triangulation code (ear clipping), can handle many kinds of degenerate data. Tri> Qua>Sur>
 GENIE++ (Bharat Soni): A collection of software packages that GENerate computational grids for Internal-External flow configurations.
GENIE++ generates three-dimensional, structured, multi-block grids. 3str>
 Geompack++ (Barry Joe): A mathematical software package written in standard Fortran 77 for the GEneration Of 2-D and 3-D
triangular/tetrahedral finite element Meshes using GEOMetric algorithms. GEOMPACK90, the substantially enhanced successor of
GEOMPACK, is a comprehensive software package for finite element mesh generation (triangular, quadrilateral, surface, tetrahedral,
hexahedral-dominant). Tri> Qua> Sur> Tet>
 Globegen (Nash'at Ahmad): An unstructured prismatic grid-generator for creating meshes for the entire globe.
 GMSH (Jean-Francois Remacle, Christophe Geuzaine): A Delaunay-based mesh generator, generates adapted meshes for lines, surfaces
and volumes. Tri> Tet>

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 GNU Triangulated Surface Library (Source forge): Intended to provide a set of useful functions to deal with 3D surfaces meshed with
interconnected triangles. Contains 2D Delaunay and constrained Delaunay triangulation, surface refinement and coarsening and much more.
Tri> Sur>
 GrAL (Guntram Berti): A generic library for grid data structures and algorithms operating on them.
 GridEx (GEOLAB): An interactive software system developed by GEOLAB of the NASA Langley Research Center for the generation of
unstructured meshes. The software integrates native CAD geometry access, multiple unstructured meshing algorithms, and interactive 3D
computer graphics through a Graphical User Interface GUI) resulting in a package that is both powerful and easy to use. Sur> Tet> 3str>
 GRIDGEN (NASA): A software system for the generation of 3D, multiple block, structured grids. GRIDGEN is a visually-oriented,
graphics-based interactive code used to decompose a 3D domain into blocks, distribute grid points on curves, initialize and refine grid points
on surfaces and initialize volume grid points. 3str>
 gridgen (Pavel Sakov): An orthogonal grid generator. It is based on the CRDT algorithm and can easily handle elongated regions with a
few hundred boundary points (and probably more). 2str>
 Gridgen (USGS): A MATLAB-based tool to construct orthongonal curvilinear grids for of NetCDF files for ECOM and SCRUM ocean
circulation models. 2str>
 gridpak (from IMCS): 2D orthogonal grid generation for coastal engineering. 2str>
 GridTool (NASA Langley): Surface Modeling and Grid Generation Tool. Tri>Tet> Sur>
 GRUMMP (ANSLab): Quality generation and refinement of unstructured mixed-element meshes (also in parallel). Tri> Tet>
 GTS (SourceForge): GTS stands for the GNU Triangulated Surface Library. It is an Open Source Free Software Library intended to
provide a set of useful functions to deal with 3D surfaces meshed with interconnected triangles. Tri> Tet>
 Gudhi (INRIA): A generic open source C++ library for Computational Topology and Topological Data Analysis (TDA).
 G3D (IMI): A C, X/Motif, and OpenGl application which generates 3D grids used in groundwater simulations. 3str>
 HypGrid (Riso Wind Energy Department): a grid generator based on hyperbolic equations for orthogonality and cell area for both two-
dimensional and three-dimensional domains. 3str>
 IMTEK Mathematica Supplement (Freiburg Chair for Simulation): A Matematica interface to to various mesh generators.
 iso2mesh (): A free matlab/octave-based mesh generation and processing toolbox. It can create 3D tetrahedral finite element (FE) mesh
from surfaces, 3D binary and gray-scale volumetric images such as segmented MRI/CT scans. Sur> Tet>
 JMesh (James T. Hoffman): A tool for generating approximations of minimal surfaces given by the Weierstrass Formula. Tri> Sur>
 LaGriT (Los Alamos National Laboratory): An unstructured grid generation and optimization software package used for semiconductor
device modeling, computational fluid dynamics,and porous flow modeling. This software is especially useful for 3D moving surface type
applications. Tet>
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 LBG (WIAS): A layer based 3D structured (cartesian) grid generator. 3str>

 LBIE-Mesher (Austin CCV): Level Set Boundary Interior and Exterior Mesher, can extract adaptive and quality 2D (triangular or
quadrilateral) meshes over isosurfaces and 3D (tetrahedral or hexahedral) meshes with isosurfaces as boundary surfaces directly from
volumetric imaging data. LBIE-Mesher can generate 3D meshes for the volume interior to an isosurface, the volume exterior to an
isosurface, or an interval volume between two isosurfaces. Tri> Qua> Sur> Tet> Hex>
 Gaëtan Compère (MAdLib): An open source Mesh Adaptation Library that performs global node repositioning and mesh adaptation
by local mesh modifications on tetrahedral or triangular meshes. Tri> Tet>
 MAKROS-A (Guenther Boege): Quadrilateral surface meshing for AutoCad data. Qua> Sur>
 Méfisto-maillages (Alain Perronnet): Structured or non-structered generation of 2D and 3D meshes, part of the Mefisto finite element
program. Tri> 2str> Tet> 3str>
 MegaCads (DLR Institute for Design Aerodynamics): Multiblock elliptic grid generation and Computer aided design system. 2str>3str>
 Meshing tools (Pasal Frey): Medit is an interactive 3D viewing program. It has been designed to allow easy and interactive manipulation
of unstructured (2D, 3D and surface) meshes.
 MeshLab: An open source, portable, and extensible system for the processing and editing of unstructured 3D triangular meshes. Tri>
 Mesh Maker Pro (Dan Keller): A tool for anyone who needs to create 3D models for graphics programming. Sur>
 Mesh2D (Francis X. Giraldo): An adaptive triangular mesh generator for unstructured cfd computations. Tri>
 MeshGenC++ (James Rossmanith): A software package for generating unstructured meshes in 2D (via triangles) and 3D (via
tetrahedrals). Tri> Tet>
 MESQUITE (TSTT): A linkable software library that lets users improve the quality of their meshes. Mesquite uses advanced smoothing,
optimization, and local swapping/splitting operations.
 MG (Luiz Cristovao Gomes Coelho): A system for the generation of 3D finite element meshes with interactive graphics capabilities. Tri>
2str> Sur> Tet> 3str>
 MMG (MMG Open Source Consortium): Surface and volume mesh adaptation, an open source software for simplicial remeshing. Tri>
Sur> Tet>
 NETGEN (Joachim Schöberl): A 2D/3D mesh generator for CSG geometries (Advancing Front and Delaunay methods, hierarchical mesh
refinement). Tri> Sur> Tet>
 MMESH3d (Simone Marras): A semi-structured multiblock (2 blocks in Z) 2D/3D mesh generator for Hexahedrons and Prisms --wedges
of triangular base-- in 3d, and Quads and Tri in 2d thought, mostly for topography-based domains. (Will be openMP parallel soon).
 NWGrid (PNL): Integrates automated grid generation, time-dependent adaptivity, applied mathematics, and numerical analysis for hybrid
grids on distributed parallel computing systems. Tri> Sur> Tet>
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 Omega_h (Dan Ibanez): A C++11 library that implements tetrahedron and triangle mesh adaptativity, with a focus on scalable HPC
performance using (optionally) MPI, OpenMP, or CUDA. Tri> Tet>
 OpenMesh (Computer Graphics Group, RWTH Aachen): Ageneric and efficient data structure for representing and manipulating
polygonal meshes. Tri> Sur>
 OpenVolumeMesh (Computer Graphics Group, RWTH Aachen): A Generic and Versatile Index-Based Data Structure for Polytopal
Meshes.
 Overture (Center for Applied Scientific Computing): A library of C++ classes for the solution of partial differential equations on
complicated domains based on multiblock-structured and overlapping grid technology. Also useful for grid generation. 2str> 3str>
 PAMGEN (Sandia): Hexahedral or quadrilateral (in 2D) finite element meshes of simple shapes (cubes and cylinders) in parallel. Qua>
Hex>
 PARMGRIDGEN (Irene Moulitsas): A serial library written entirely in ANSI C that implements (serial) algorithms for obtaining a
sequence of successive coarse grids that are well-suited for geometric multigrid methods.
 QualMesh (Tamal K. Dey): A software that can produce a quality volume mesh of a polyhedral domain. The mesh is a Delaunay mesh.
Tet>
 Qhull (Brad Barber): A general dimension code for computing convex hulls, Delaunay triangulations, Voronoi vertices, and halfspace
intersections. Tri>
 QMG (Stephen Vavasis): Finite element mesh generation in two and three dimensions (triangles/tetrahedra), integrated into MATLAB.
Tri> Sur> Tet>
 QUIKGRID (John Coulthard): A scattered data surface (grid) generator and viewer. 2str>
 SimLab (Paul Chew): A tool for creating guaranteed-quality triangulations of planar areas. Tri>
 snappyHexMesh (OpenCFD): Generates 3-dimensional meshes containing hexahedra (hex) and split-hexahedra (split-hex) automatically
from triangulated surface geometries in Stereolithography (STL) format. Tet>
 SolidMesh (MSU-ERC, MSU): This unstructured grid generation system enables the user to create both 2D and 3D unstructured grids.
Surface grids can be created in parametric space on the NURBS or by using a 3D point insertion method iterating between parametric space
and physical space. Tri> Sur> Tet>
 Stellar (Bryan Klingner): A tetrehedral mesh improvement program. Tet>
 SurfRemesh (Tamal K. Dey): can remesh a polygonal surface with Delaunay triangles that have bounded aspect ratio. It maintains the
topology and approximates the geometry of the original surface. Tri> Sur>
 SUS (ULPGC IUSIANI): Simultaneous untangling and smoothing of tetrahedral meshes. Tet>

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 T3D (Daniel Rypl): A powerfull mesh generator capable to discretize complex 3D domains into triangular and tetrahedral meshes of high
quality. Tri> Tet>
 TCGRID (NASA Glenn Research Center): A three-dimensional grid generation code for turbomachinery blades. 3str>
 Tetgen (Si Hang): Generates exact Delaunay tetrahedralizations, constrained (conforming) Delaunay tetrahedralizations, and quality
conforming Delaunay tetrahedralizations. Tet>
 TMG (Maurizio Paolini): 2D automatic triangular mesh generator (advancing front). Tri>
 Triangle (Jonathan Shewchuk): Generates exact, constrained and quality conforming Delaunay triangulations (2D). Tri>
 UGRID (Donald Hawken): Rapid generation of smooth unstructured, structured, or hybrid 2D-grids about an airfoil or cylinder. Tri>2str>
 Unamalla (Pablo Barrera-Sanchez): An easy to use grid generator designed to solve the grid generation problem over very irregular planar
regions using rectangular structured meshes. 2str>
 Vcat2tets (): This software generates multi-material tetrahedral meshes from segmented 3D images. Tet>
 VERDICT (Sandia National Laboratories): A library for computing the quality metrics of a finite element mesh.
 VGRID (Shahyar Pirzadeh): A robust, user-friendly computer program for the generation of three-dimensional unstructured (triangular
surface and tetrahedral volume) grids in geometrically complex domains. Tri> Tet> Sur>
 VGM (Stephen J. Alter): A powerful grid generation/manipulation tool for 1D, 2D, and 3D structured grids.
 ViennaGrid (Karl Rupp): A C++ library designed for the handling of structured and unstructured meshes in arbitrary spatial dimensions
using different coordinate systems.
 Volume (NASA Geometry Lab): an interactive program written for SGI workstations to generate multi-block structured volume grids.
3str>
 Voro++ (Chris Rycroft): An open source software library for the computation of the Voronoi diagram.
 XGEN (Pavel Solin): A moving particle scheme for 2D unstructured triangle grid generation. Tri>
 xprob (UCD magnetics and machines group): Automatic triangular mesh generation for finite element solution of static magnetic field
problems. Tri>
 Yams (Pascal Frey): Given a surface triangulation, Yams allows the user to easily create a geometric mesh, a curvature-based mesh or to
adapt the mesh to a desired size map. Sur>
 3DMAGGS (from Stephen J. Alter): An elliptic volume grid generator (multiblock structured grids), used to generate computational
domains for Computational Fluid Dynamics (CFD) analyses of aerodynamic vehicles. 3str>

 Companies offering mesh generation software:

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 ADINA: ADINA User Interface is ADINA's mesh generator, capable of generating surface and volume meshes (tetrahedra) from CAD
data. Tri> Qua> Sur> Tet>
 Ansys: CFX-Mesh, highly automated surface and volume meshing; TurboGrid, a lightning fast, application-specific, interactive grid
generation tool designed for the creation of the highest quality, CFD meshes. 2str> 3str>
 Algor: Houdini is an unstructured hex meshing code for mechanical engineering and cfd. There are also modules for 2D, surface and
tetrahedral meshing. Tri>Qua>Sur>Tet> Hex>
 Altair: Hypermesh, a high performance finite element pre- and post- processing system for engineering simulation and analysis. Tri> Sur>
3str> Tet>
 AMPS Technologies: AMPSolid, a semi-automatic mesh generator. It is based on integrating the ACIS solid modeler and uses an overlay
algorithm to generate mostly structured hexahedral meshes. The surface and tetrahedral elements are generated automatically. Hex> Sur>
Tet>
 Analytical Methods Inc.: SURFGEN, PEP, surface and volume gridding for cfd simulations. Sur> 2str> 3str>
 ANSYS Inc.: ANSYS has many tools for model generation and postprocessing for the ANSYS product line. Tri> Sur> Qua> Tet>3str>
 Argus Interware Inc.: MeshMaker, 2D triangular and quadrilateral element mesh generation (structured and unstructured) for numerical
simulations in computational geosciences. Tri> Geometry handling (generation, cleanup, watertight preparation, defeaturing), surface and
volume meshing, geometry and mesh morphing, and direct interfaces to several CFD and FEA solvers Qua> 2str>
 Beaver Discovery, Inc.: GridCAD a powerful tool for 2D and 3D structured or unstructured grid generation, in-static computation of 3D
grids, aeroelastic phenomena and CAD modeling. < Tri> 2str> Tet> 3str>
 BETA CAE Systems: ANSA, automatic surface mesh generation and FEA preprocessing. Geometry handling (generation, cleanup,
watertight preparation, defeaturing), surface and volume meshing, geometry and mesh morphing, and direct interfaces to several CFD and
FEA solvers. Tri> Qua> Sur> Tet> Hex>
 BUD: BudMesh2D, an all quadrilateral 2D mesh generator producing high mesh quality for rubber and tire manufacturers. Qua>
 CAE Software Solutions: SPIDER, qn octree based meshing method, that produces boudary fitted, local refined, conformal meshes with
one or more boundary layers. Tet>
 Calmar Research Corporation: AGPS, Aero-Grid Paneling System - a surface geometry system. Sur>
 Cambridge Flow Solutions : BOXERMesh, a mesh generating system for CFD applications. Tet>
 Catalpa Research Inc.: TIGER, 3D structured grid generation for general turbomachinery configurations. Sur> 3str>
 Sharc: harpoon, body-fitted Cartesian meshing (hex elements, hanging nodes). Hex>
 CentaurSoft: Centaur is a complete unstructured grid generation package, containing a CAD conversion engine, a surface grid generator, a
prismatic grid generator, a tetrahedral grid generator and a grid adapter. Tri> Sur> Tet> 3str>
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 CFX Berlin: TwinMesh, automatically generates high quality structured meshes of the rotating parts of positive displacement (PD)
machines. 3str>
 Compass: GID, 2D/3D structured and unstructured mesh generation and visualization. 2str> 3str> Tri> Tet> Qua>
 Channel Consulting Ltd.: TriGrid is a modelling system for building Triangular Grids. It was originally developed with oceanographic
modellers specifically in mind, but is of general utility. Tri>
 Program Development Company: GridPro is an elliptic, two-dimensional, single block, structured-grid generation and display software
package for IBM/PC and compatible computers. 2str>
 Computational Mechanics Australia Pty. Ltd.: QUAD-GEN, automatic generator of quadrilateral meshes in non-homogeneous domains.
ANISO-QUAD is a quadrilateral mesher designed specifically for the generation of anisotropic quadrilateral meshes. Source code is
provided. Qua>
 Computing Objects: CM2 MeshTools includes a triangle Delaunay mesher, a quadrangle Delaunay mesher, a tetrahedron Delaunay
mesher, anisostropic meshers and surface meshers. Tri> Qua> Sur> Tet>
 EDS: COSMOS/AccuStress, a meshing control tool that is tightly coupled to a stress calculation module. Tet>
 csimsoft: Trelis is csimsoft's high-end commercial pre-processor for FEA and CFD, based on the time-proven Cubitâ„¢ software from
Sandia National Laboratories. Qua> 2str> Hex> 3str>
 DHCAE Tools: CastNet, an automated hybrid mesher using hex, tets, prism and pyramid elements with direct interfaces to CFD-solvers
e.g. OpenFOAM (complete model setup) and Fluent. CastNet reads CAD-kernel data as input, use curvature controlled element sizes and
has advanced boundary layer features . Tet>
 T-Systems Digital Engineering Solutions: MEDINA is a universal CAE pre and post processing system. Tri> Qua> Sur> Tet> 3str>
 Electricité de France: HOMARD, adaptation of 2D/3D meshes by refinement and unrefinement techniques. Tri>Sur>Tet>
 Edinburgh Petroleum Services: PanMesh, a mesh generator customized for modeling geometric structures.
 EKK: KENT, a series of mesh generation tools designed specifically for the casting industry. 3str>
 Elements Research: EleGrid, generates structured and unstructured meshes on parametric surfaces. Tri>Sur>2str>
 NISA: DISPLAY IV, automatic and mapped mesh generation for 2D and 3D geometries using shells and solids (structured and
unstructured). Tri> Sur> Qua> Tet>
 EMRL: GMS, a comprehensive software package for developing computer simulations of groundwater problems. SMS is a surface water
modeler. Both packages come with a meshing module. Tri> 2str> Tet> 3str>
 Ennova: Ennova technology, surface, volume, structured, unstructured, hybrid, and boundary layer prism meshing. Sur> Tet> 3str>
 Siemens PLM: FEMAP, a finite element preprocessor with 2D surface (triangles/quads) and 3D tet meshing. Tri> Qua> Sur>Tet> 2str>
 FEGS: CADfix, geometry repair and volume and surface meshing, based on the medial object technology. Tri>Sur>Tet>
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 Femsys Ltd: FEMGV, a general-purpose pre- and post-processing program for use with Finite Element Analysis (FEA), Computational
Fluid Dynamics (CFD) and finite difference applications. Tri> Qua> Sur>Tet>2str>3str>
 Field Precision: MetaMesh, 3D structured conformal mesh, hexadron elements. Mesh 4.5, 2D structured conformal mesh, triangular
elements. Tri> Qua> 3str> Sur>Tet>2str>
 Fluent Inc.: GAMBIT, has a single interface for geometry creation and meshing that brings together all of Fluent's preprocessing
technologies in one environment. G/Turbo, unstructured meshing for turbomachinery. TGrid, advanced hybrid volume mesh generation
using tetrahedra, pyramids, and prisms (wedges or hexahedra) and 2-D meshing with triangles and quadrilaterals. 2str> Tri> Sur> Tet> Hex>
 IBM: CATIA Surface 2, CATIA's powerfull surface mesher. Tri> Sur>
 Ansys Inc.:ICEM CFD Hexa, a semi-automated hexahedral meshing module which provides rapid generation of multi-block structured or
unstructured volume meshes; ICEM CFD Tetra is the object-based tetrahedral meshing module, ICEM CFD Autohexa is the fully automatic
object-oriented hexahedral mesh generator. There are also modules for unstructured triangular/quadrilateral surface meshing and hex
meshing with semi-automated blocking. Tri> Qua> 2str> Sur> Tet> Hex> 3str>
 ISE: MESH ISE, a dimension independent Delaunay grid generator, suitable for the semiconductor device simulation. Tri>Tet>
 ITC: GEMS, geometric modeling and structured grid generation. 2str> 3str>
 MacNeal-Schwendler Corporation: MSC.AMS, tool set for manual meshing and geometry creation. Tri> Sur> Tet> 2str> 3str>
 Materialise: Mimics, medical image processing and mesh generation; 3-matic, forward engineering including mesh generation. Sur> Tet>
 MIDASoft: MIDAS/FX-Modeler, auto surface-meshing for structural engineering. Qua> Sur>
 NUMECA: HexPress is NUMECA's new unstructured hexahedral mesh generator. Tri> Sur>2str>3str> Hex>
 PC-Progress: Meshgen 2D, a Windows application for FEM data pre-processing and generating triangular meshes. Tri>

 Pointwise Inc: Pointwise, surface and volume grid generation (3D, multiple block, structured grids). 2str>3str> Sur> Tri> Tet>
 Program Development Company: Grid Pro, automatic surface and volume grid generator, multiblock-structured approach. 2str> >Sur>
3str>
 SCOREC: AGMD, the Algorithm Oriented Mesh Database (AOMD), is to serve as a mesh management library (or database) that will
provide a variety of services for mesh users Tri> >Sur> Tet>
 Siemens PLM: NX, finite element preprocessing (surface and volume meshing). Tri> 2str> Sur> Tet> 3str>
 Simmetrix Inc.: MeshSim, component software for fully automatic mesh generation direct from CAD models. Tri>Sur> Tet>
 Simpleware Ltd.: +FE, generation of finite elemnent modols from scanned object data. Tet>
 Simulation Works, Inc.: Kubrix, all-hexahedral unstructured mesh generation based on a fuzzy logic approach. Also builds structured
meshes. Hex> 3str>
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 Distene: TetMesh-GHS3D, Yams, MeshAdapt, HEXOTIC Most of the codes have been developed in the GAMMA project at INRIA.
Tri> Sur> Qua> Tet> Hex>
 smile:)consult: Janet, an efficient software package to generate model meshes for different numerical methods. Tri> Sur>
 Symscape: SymLab Meshing Tools, integrated structured and unstructured volume meshing. Sur> 3str> Tet>
 Taitech: DragonGrid, hybrid grids for cfd simulation - unstructured at the boundary, structured in the domain. 3str>
 Transsoft International: fluidyn-CAD/GEN, a combined CAD package and mesh generator for CFD applications. Sur> 3str>
 XYZ Scientific Applications Inc.: Truegrid, multiblock structured grid generation. 2str>Sur>Tet>3str>

8.17 Simulation Platforms (8xxx)

Characteristics: License: LO,LC (Open Source, Commercial), Major Programing language (PP-Python, PC - C/C++, PJ - Java, PO -
Other), 3M - extensible to 3rd party modules, DC - support for distributed and/or parallel computing,
Package Name Author / Company www Features Short description

COMSOL COMSOL, Inc. http://www.coms LC, 3M General-purpose software platform, for modeling and simulating physics-based
Multiphysics ol.com/comsol- problems. Add-on products can be used to add dedicated physics interfaces and tools
multiphysics for electrical, mechanical, fluid flow, and chemical applications.

Simulia Dassault Systemes http://www.3ds.c LC, 3M Multiphysics Simulation from SIMULIA is based on the market-leading Abaqus
om/products- technology and provides a complete suite of features for solving Multiphysics problems.
services/simulia

modeFRONT ESTECO http://www.estec LC, 3M modeFRONTIER® is an integration platform for multi-objective and multi-disciplinary
IER o.com/modefront optimization. It provides a seamless coupling with third party engineering tools, enables
ier the automation of the design simulation process, and facilitates analytic decision making.

Salome http://www.salo LO, PC, SALOME is an open-source software that provides a generic platform for Pre- and Post-
platform me-platform.org/ PP, 3M Processing for numerical simulation. It is based on an open and flexible architecture
made of reusable components.

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LIME Consortium for http://sourceforg LO, PC, The Lightweight Integrating Multiphysics Environment for coupling codes (LIME) is a
Advanced Simulation e.net/projects/li 3M small software package for creating multiphysics simulation codes.
of Light Water me1/
Reactors (CASL)

OpenPALM CERFACS http://www.cerfa LO, 3M, OpenPALM is a software allowing the concurrent execution and the intercommunication
cs.fr/globc/PAL DC of programs based on in-house as well as commercial codes.
M_WEB/index.ht
ml

PreCICE TU München http://www5.in.tu LO, 3M PreCICE (Precise Code Interaction Coupling Environment) is a coupling tool for
m.de/wiki/index. partitioned simulations of multi-physics scenarios.
php/PreCICE_W
ebpage

MCT DOE http://www.mcs. MCT is a set of open-source software tools for creating coupled models. MCT is fully
anl.gov/research parallel and can be used to couple message-passing parallel models to create a parallel
/projects/mct/ coupled model.

DEEPEN EU http://www.nmp- The major objective of DEEPEN is to develop an integrated multiscale simulation
deepen.eu/ capability for predictive design of novel materials and nanostructures, targeted at two of
the most important present device challenges, namely future CMOS and future energy-
efficient light sources.

SimPhoNy EU http://www.simp The SimPhoNy project aims to develop an easy-to-use integrated multiscale modelling
hony-project.eu/ environment for in Silico discovery and design of nano-enabled systems and materials.
The main concept of the SimPhoNy framework is to augment existing open-source and
commercial simulation tools and supplement them with sophisticated interface software
libraries.

MMP/MuPIF EU http://mmp- LO, PP, MMP project will develop an integrated modeling platform, especially equipped to target
project.eu 3M, DC multiscale and multiphysics engineering problems. The innovation of MMP lies in its

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generic and modular concept, supported by data standartization and proper definition of
application interfaces.

NanoSim EU http://www.sintef The objective of the NanoSim project is to create an efficient and cost effective multi-
.no/Projectweb/ scale simulation platform based on free and open-source codes. This platform will
NanoSim/ connect models spanning a wide range of scales from the atomic scale through the
particle and cluster scales, the industrial equipment scale and the full system scale.

MoDeNa EU http://modena.u MoDeNa aims at developing, demonstrating and assessing an easy-to-use multi-scale
nits.it software-modelling framework application under an open-source licensing scheme that
delivers models with feasible computational loads for process and product design of
complex materials.

Cactus NCSA,AEI, CCT http://cactuscod Cactus provides computational scientists and engineers with a collaborative, modular
e.org/ and portable programming environment for parallel high performance computing.

SimPARTIX Fraunhofer IWM http://simparix.c LC, PC, SimPARTIX® provides modeling tools for the mechanics of materials and fluids using
om 3M,DC mesh-free methods, therefore providing complexity in describing complex changing and
dynamic geometries.

Elmer Helsinki CSC-IT https://csc.fi/web LO, PC, Elmer is an object-oriented finite element multiphysics framework for mechanical
/elmer 3M, DC engineering, fluid dynamics, electromagnetics, heat transfer and acoustics.

OOFEM Czech Technical http://www.oofe LO, PC, OOFEM is a object-oriented finite element framework for mechanical engineering,
University m.org/ 3M, DC transportation and fluid mechanics.

Moose Idaho National Labs http://moosefram LO, PC, Moose is a multiphysics object oriented simulation environment for microstructure,
ework.org/ 3M, DC chemistry, geomechanics and superconductivity.

OpenFOAM OpenFOAM http://www.openf LO, PC, OpenFOAM is a multiphysics computational fluid dynamics framework.
Foundation oam.com/ 3M, DC

SU2 Stanford University http://su2.stanfor LO, PC, SU2 (Stanford University Unstructured) is a computational fluid dynamics package for

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d.edu/ 3M, DC aerospace.

Kratos CIMNE http://www.cimn LO, PC, Kratos is a framework for parallel multiphysics calculation for solid mechanics, fluid
e.com/kratos/ 3M, DC dynamics and thermodynamics.

CoolFluid3 Von Karman Institute http://coolfluid.git LO, PC, CoolFluid3 is a collaborative simulation environment for complex multiphysics for fluid
hub.io/ 3M, DC dynamics, hydrodynamics and aerodynamics.

Trilinos Sandia National http://trilinos.org/ LO, PC, Trilinos is an open source object-oriented framework for the solution of large-scale,
Laboratory 3M, DC complex multiphysics engineering and scientific problems.

CHIMPS Stanford University - PP, PC, Coupler for High-Performance Integrated Multi-Physics Simulations library (CHIMPS) is
PO, DC a code coupling environment to facilitate the setup and execution of large-scale
integrated
simulations.

SIERRA Sandia National - PO, DC SIERRA is an object-oriented computational framework for developing complex
Laboratory multiphysics applications.

MUSCLE 2 MAPPER project http://www.qosc LO, PC, Multiscale Coupling Library and Environment (MUSCLE 2) is a portable framework for
osgrid.org/trac/m 3M, DC multiscale modeling and simulation.
uscle

Rocstar/ University of Illinois, http://www.csar.i LO/LC, Roccom/IMPACT is the software integration framework within the Illinois Rocstar suite
Roccom and Illinois Rocstar LLC llinois.edu/rocsta PC, 3M, for rocket simulation.
IMPACT r/, DC
http://www.illinoi
srocstar.com/

MpCCI Fraunhofer SCAI http://www. LC, PC, MpCCI (mesh-based parallel code coupling interface) is a commercial framework for the
mpcci.de/ 3M, DC coupling of different simulation codes.

OOF2 NIST http://www.ctcm LO, OOF2, an object-oriented framework for finite element analysis of microstructures.

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s.nist.gov/oof/oo PC/PP,
f2/ 3M, DC

PHYSICA University of - ?, LF, PHYSICA is a multiphysics computational framework for solidification/melting.

Greenwich 3M, DC

CMDF California Institute of http://web.mit.ed PP Computational Materials Design Facility (CMDF) is a framework for multiscale modeling
Technology u/mbuehler/www and simulation of materials.
/research/CMDF
/CMDF.htm

AixViPMaP RWTH Aachen www.aixvipmap. LC, PO, AixVipMap(the Aachen Virtual Platform for Materials Processing) is a platform for
de DC integrated computational materials engineering especially at the scale of the
microstructure

Aiida EPFL Lausanne www.aiida.net Automated Interactive Infrastructure and Database for Computational Science

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