pymatgen

Features and purpose

Comprehensive guidance for using pymatgen (Python Materials Genomics) for computational materials science. Covers structure creation and manipulation, file I/O (CIF, POSCAR, XYZ), symmetry analysis, Materials Project API integration, phase diagrams, electronic structure analysis, and DFT input generation. Use when working with crystal structures, materials properties, computational chemistry calculations, or materials databases. Triggers include 'pymatgen', 'crystal structure', 'Materials Project', 'CIF file', 'POSCAR', 'band structure', 'phase diagram', or materials analysis tasks.

Quick start

Follow the repository instructions for this skill and your agent. Review the files and dependencies before adding it to your workflow.