pymatgen

SKILL.md

Pymatgen is a comprehensive Python library for materials analysis that powers the Materials Project. Create, analyze, and manipulate crystal structures and molecules, compute phase diagrams and thermodynamic properties, analyze electronic structure (band structures, DOS), generate surfaces and interfaces, and access Materials Project's database of computed materials. Supports 100+ file formats from various computa...

Reference: See references/coreclasses.md for comprehensive documentation of Structure, Lattice, Molecule, and related classes.

Reference: See references/ioformats.md for detailed documentation of all supported formats and code integrations.

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science. Source: jackspace/claudeskillz.

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