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1. CG-in-OpenMM CG-in-OpenMM Public

   Implementation of CG potentials in OpenMM

   Jupyter Notebook

2. Spatial-correlation-functions Spatial-correlation-functions Public

   Codes for computing the radial and angular distribution functions in statistical mechanics.

   Fortran

3. Variational-Autoencoder Variational-Autoencoder Public

   Implementation of variational autoencoders (VAEs) for generating a large dataset of molecular structures along a reaction coordinate, given a small training dataset.

   Python

4. deepmodeling/deepmd-kit deepmodeling/deepmd-kit Public

   A deep learning package for many-body potential energy representation and molecular dynamics

   C++ 1.5k 523

5. mir-group/allegro mir-group/allegro Public

   Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

   Python 366 47

6. PIQM-CHEM-362 PIQM-CHEM-362 Public

   A simple implementation of Path Integral Molecular Dynamics (PIMD) for a toy model.