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1. technotes technotes Public

   Personal technical notes

   1

2. choderalab/espaloma choderalab/espaloma Public

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

   Python 216 25

3. perses perses Public

   Forked from choderalab/perses

   Experiments with expanded ensembles to explore chemical space

   Python

4. choderalab/espfit choderalab/espfit Public

   Refit espaloma with quantum chemical data and condensed phase properties of RNA systems

   Python 1