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1. dptech-corp/Uni-Dock dptech-corp/Uni-Dock Public

   Uni-Dock: a GPU-accelerated molecular docking program

   C++ 302 60

2. deepmodeling/deepmd-kit deepmodeling/deepmd-kit Public

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

   Python 2k 629

3. deepmodeling/abacus-develop deepmodeling/abacus-develop Public

   Forked from abacusmodeling/abacus-develop

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

   C++ 276 234

4. deepmodeling/deepflame-dev deepmodeling/deepflame-dev Public

   Forked from deepflameCFD/deepflame-dev

   A deep learning empowered open-source platform for reacting flow simulations

   C++ 217 78