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1. mdapy mdapy Public

   A simple and fast python library to handle the data generated from molecular dynamics simulations

   Python 103 13

2. GPUMD GPUMD Public

   Forked from brucefan1983/GPUMD

   Graphics Processing Units Molecular Dynamics

   Cuda 3 1

3. NEP-CrCoNi NEP-CrCoNi Public

   Training dataset and NEP model for CrCoNi alloy

4. torchnep torchnep Public

   Python 6 2

5. NEP-AlGra NEP-AlGra Public

   Training dataset and NEP model for Aluminum/graphene/Al4C3 interface

6. TorchNEP_models TorchNEP_models Public

   Trained models and input scripts for TorchNEP paper

   Shell