Pinned Loading

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 1 2

2. Equivariant-NNPs-for-bulk-water Equivariant-NNPs-for-bulk-water Public

   Final project - Structural and dynamical properties of liquid water using neural network potentials

   Python

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

   Implementation of CG potentials in OpenMM

   Jupyter Notebook 1

5. Spatial-correlation-functions Spatial-correlation-functions Public

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

   Fortran

6. deepmodeling/deepmd-kit deepmodeling/deepmd-kit Public

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

   Python 1.8k 583