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1. pymbar pymbar Public

   Python implementation of the multistate Bennett acceptance ratio (MBAR)

   Python 244 92

2. software-development software-development Public

   A primer on software development best practices for computational chemistry

   263 79

3. openmmtools openmmtools Public

   A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

   Python 258 82

4. modelforge modelforge Public

   Infrastructure to implement and train NNPs

   Python 12 5

5. espaloma espaloma Public

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

   Python 222 26

6. mtenn mtenn Public

   Modular Training and Evaluation of Neural Networks

   Python 6 1