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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Feat/get recent #171

Closed yuanqing-wang closed 11 months ago

mikemhenry commented 11 months ago

Closed in favor of https://github.com/choderalab/espaloma/pull/172