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1. MSRMD-CGMM MSRMD-CGMM Public

   This comprises the essential input files and scripts necessary for conducting constrained density functional theory (CDFT)-based fitting, as well as Multiscale Reactive Molecular Dynamics/Coarse-Gr…

   Python

2. 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

3. CG-in-OpenMM CG-in-OpenMM Public

   Implementation of CG potentials in OpenMM

   Jupyter Notebook

4. Spatial-correlation-functions Spatial-correlation-functions Public

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

   Fortran

5. deepmodeling/deepmd-kit deepmodeling/deepmd-kit Public

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

   Python 1.7k 559

6. 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 415 58