Pymatgen Add-ons and External Tools


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 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.

Please submit a pull request to update this page when if release a new add-on package.

Add-ons for Analysis

  • pymatgen-analysis-diffusion: Provides modules for diffusion analysis, including path determination for NEB calculations, analysis of MD trajectories (RDF, van Hove, Arrhenius plots, etc.). This package is maintained by the Materials Virtual Lab.

  • pymatgen-analysis-defects: Provides functionality related to defect analysis. This package is maintained by Jimmy-Xuan Shen, and officially supported by the Materials Project.

Add-ons for Input/Output

  • pymatgen-io-fleur: Provides modules for reading and writing files used by the fleur DFT code. This package is maintained by the juDFT team.

Add-ons for External Services

  • None at present

External Tools

If you would like your own tool to be listed here, please submit a PR! For a more complete but less curated list, have a look at pymatgen dependents.

  • QuAcc: A platform to enable high-throughput, database-driven quantum chemistry and computational materials science.

  • LobsterPy: Automatically analyze Lobster ( runs.

  • pymatviz: Complements pymatgen with additional plotting functionality for larger datasets common in materials informatics.

  • M3GNet: Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and property predictor.

  • DiSCoVeR: A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

  • rxn-network: Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theory.

  • Matbench: Benchmarks for machine learning property prediction.

  • Matbench Discovery: Benchmark for machine learning crystal stability prediction.