Pymatgen

If you're doing computational materials science, this is the standard library for crystal structure manipulation and analysis. It handles structure I/O across 100+ formats (CIF, POSCAR, XYZ), symmetry analysis, phase diagram construction, and electronic structure processing from codes like VASP and Quantum ESPRESSO. The Materials Project integration is the standout feature, letting you pull computed materials data directly into your workflows. The learning curve is real since it's a massive library, but the documentation is solid with specific scripts for common tasks like batch format conversion and automated structure analysis. If you're already working with DFT calculations or need to manipulate crystal structures programmatically, you'll use this constantly.

skills.sh installs: 2K
GitHub stars: 56.6K
last updated: Aug 21, 2026

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Install

$ npx -y skills add k-dense-ai/scientific-agent-skills --skill pymatgen --agent claude-code

Installs into .claude/skills of the current project.

Files

pymatgen

Use pymatgen for explicit, provenance-preserving work with compositions, molecules, periodic structures, computed entries, symmetry, phase diagrams, electronic structures, and electronic-structure-code files. Treat every parse, conversion, symmetry assignment, transformation, and database result as method- and parameter-dependent.

The MIT frontmatter license covers this skill. pymatgen and pymatgen-core are MIT; mp-api declares BSD-3-Clause-LBNL. Materials Project data is generally CC BY 4.0, while contributed data remains owned by its contributors. Check the exact artifact and data terms before redistribution.