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Top 2 forcefield-parameterization open source projects
torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
✭ 15
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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
✭ 105
python
shell
graph-learning
forcefield-parameterization
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