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  1. openmm/openmm openmm/openmm Public

    OpenMM is a toolkit for molecular simulation using high performance GPU code.

    C++ 1.5k 526

  2. lettucecfd/lettuce lettucecfd/lettuce Public

    Computational Fluid Dynamics based on PyTorch and the Lattice Boltzmann Method

    Python 222 39

  3. noegroup/bgflow noegroup/bgflow Public

    Boltzmann Generators and Normalizing Flows in PyTorch

    Jupyter Notebook 151 36

  4. noegroup/bgmol noegroup/bgmol Public

    Molecular mechanics systems and simulation data

    Python 15 6

  5. noegroup/aggforce-legacy noegroup/aggforce-legacy Public

    Mapping forces for bottom-up molecular coarse-graining

    Python 7 3