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  • PhAI Public

    Python 17 1 MIT License Updated Oct 6, 2024

  • make_supercell Public

    Python 1 MIT License Updated Mar 19, 2021

  • gromacs_dehydration Public

    Python 2 Updated Dec 3, 2019

  • RDKitSearch Public

    Conformational search with RDKit.

    Python 3 2 Updated Nov 8, 2018

  • CP2K_scripts Public

    Converts CP2K xyz and cell file to a pdb trajectory

    Python 1 MIT License Updated Oct 26, 2018

  • pycell Public

    PyMOL plugin that can draw supercells on each frame from a pdb trajectory.

    Python 1 Updated Oct 23, 2018

  • CCDCpowder Public

    Calculates the powder pattern from a PDB trajectory.

    Python 1 MIT License Updated Oct 23, 2018