pymatgen

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

// tip: Run this command in your terminal to install the skill