pymatgen

SUMMARY

What it does

This Agent Skill provides procedural guidance for using pymatgen to analyze, validate, convert, and transform materials structures and computed materials data. It covers core objects (Composition, Molecule, Structure), safe local structure intake, symmetry analysis, conversion and parser/writer I/O, transformations with provenance, local phase diagrams, electronic-structure I/O (VASP, Q-Chem), and Materials Project queries with explicit planning and bounded execution. The skill includes bundled command-line scripts for validation, analysis, symmetry sensitivity, conversion planning, structure conversion, phase diagram generation, Materials Project queries, and artifact manifests. It emphasizes provenance preservation, method- and parameter-dependence, and safe handling of untrusted files and network access. The verified snapshot pins pymatgen 2026.5.4, pymatgen-core 2026.7.16, and mp-api 0.46.4. The skill is licensed under MIT and is part of the Scientific Agent Skills library by K-Dense.