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1. torchfes1 torchfes1 Public

   MD module written in PyTorch. Good at fee energy surface.

   Python

2. atomictools atomictools Public

   A library to modify molecular coordinates

   Python

3. chmd chmd Public

   chainer molecular dynamics

   Python

4. GaussianShell.jl GaussianShell.jl Public

   Shell interface for GaussianBasis.jl

   Julia

5. torch-dftd torch-dftd Public

   Forked from pfnet-research/torch-dftd

   pytorch implementation of dftd2 & dftd3

   Python

6. Visualizer Visualizer Public

   Molecular visualizer

   TypeScript