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  1. MDAnalysis/solvation-analysis MDAnalysis/solvation-analysis Public

    A comprehensive tool for analyzing liquid solvation structure.

    Python 46 13

  2. pymatgen-io-openmm pymatgen-io-openmm Public

    A Pymatgen IO module for setting up OpenMM simulations.

    Python 11 5

  3. materialsproject/pymatgen materialsproject/pymatgen Public

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

    Python 1.5k 868

  4. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.3k 654