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1. torchmd/torchmd-net torchmd/torchmd-net Public

   Training neural network potentials

   Python 396 84

2. openmm/openmm-torch openmm/openmm-torch Public

   OpenMM plugin to define forces with neural networks

   C++ 194 29

3. openmm/NNPOps openmm/NNPOps Public

   High-performance operations for neural network potentials

   C++ 93 20

4. openmm/openmm-org openmm/openmm-org Public

   Content of https://openmm.org

   Vue 4 14

5. Acellera/htmd Acellera/htmd Public

   HTMD: Programming Environment for Molecular Discovery

   Rich Text Format 267 61

6. psi4/psi4 psi4/psi4 Public

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++ 1.1k 459