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1. mstk mstk Public

   High-throughput molecular simulation toolkit

   Python 12 2

2. openmm-velocityVerlet openmm-velocityVerlet Public

   OpenMM plugin for simulating electrochemical systems

   C++ 15 2

3. gentil gentil Public

   Graph neural network for molecular simulation

   Python

4. mdlearn mdlearn Public archive

   Machine learning of liquid properties with graph neural network

   Jupyter Notebook 2 1

5. ffoptimizer ffoptimizer Public archive

   Forked from sungroup-sjtu/AIMS_FFOpt

   Automatically optimize the parameters for TEAM Force Field

   Python