Pymatgen Add-onsΒΆ

With effect from v2022.0.3, pymatgen, pymatgen.analysis, pymatgen.ext and and are now namespace packages. You may refer to the contributing page. for details on how to write such packages. This page serves as a universal resource page to list known pymatgen add-ons. It should be noted that while the pymatgen maintainers provide no guarantees whatsoever on the quality or reliability of any of the add-ons listed here. End users should make their own assessment of the functionality and quality. Feel free to submit a pull request to update this page when you release an add-on package.

  • pymatgen-analysis-diffusion: Provides modules for diffusion analysis, including path determination for NEB calculations, analysis of MD trajectories (RDF, van Hove, Arrhenius plots, etc.)