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Top 2 forcefield-parameterization open source projects

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

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Rich Text Format python force-field bayesian-inference uncertainty-quantification forcefield torsions nsf-grant-che-1738979 forcefield-parameterization

espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

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python shell graph-learning forcefield-parameterization

1-2 of 2 forcefield-parameterization projects