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  1. openmm/openmmopenmm/openmmPublic

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

    C++ 2k 631

  2. lettucecfd/lettucelettucecfd/lettucePublic

    Computational Fluid Dynamics based on PyTorch and the Lattice Boltzmann Method

    Python 294 57

  3. noegroup/bgflownoegroup/bgflowPublic

    Boltzmann Generators and Normalizing Flows in PyTorch

    Jupyter Notebook 201 50

  4. noegroup/bgmolnoegroup/bgmolPublic

    Molecular mechanics systems and simulation data

    Python 21 10

  5. noegroup/aggforce-legacynoegroup/aggforce-legacyPublic

    Mapping forces for bottom-up molecular coarse-graining

    Python 7 3