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1. deepmd-kit deepmd-kit Public

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

   Python 2k 633

2. abacus-develop abacus-develop Public

   Forked from abacusmodeling/abacus-develop

   An electronic structure package based on either plane wave basis or numerical atomic orbitals.

   C++ 280 236

3. Uni-Mol Uni-Mol Public

   Official Repository for the Uni-Mol Series Methods

   Python 1.1k 173

4. GPUMD GPUMD Public

   Forked from brucefan1983/GPUMD

   Graphics Processing Units Molecular Dynamics

   Cuda 13

5. DeePTB DeePTB Public

   DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

   Python 116 33

6. APEX APEX Public

   APEX: Alloy Properties EXplorer using simulations

   Python 45 36