pymatgen

Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen. It covers CIF/POSCAR/XYZ/JSON conversion, symmetry-tolerance sweeps, local phase diagrams from computed entries, VASP and Q-Chem I/O, band structure and DOS parsing, and bounded Materials Project (mp-api) queries. Use when validating a CIF or checking disorder and oxidation states. Use when assigning space groups and testing symprec sensitivity. Use when converting structure files and checking for representation loss. Use when building a convex hull from total energies. Use when querying Materials Project with explicit fields and limits. Not for general molecular dynamics or non-materials cheminformatics.

Version

1.3

License

MIT

Compatibility

Python 3.11+ with uv. The verified snapshot uses pymatgen 2026.5.4, pymatgen-core 2026.7.16, and mp-api 0.46.4. Bundled help and planning CLIs use only the standard library; local scientific execution lazily requires the pinned pymatgen packages. Materials Project access additionally requires explicit network approval and the single named secret MP_API_KEY.