Pymatgen — Materials Science Toolkit

What it does

Pymatgen provides programmatic capabilities for creating, transforming, analyzing and converting crystal structures and molecular systems. It supports reading/writing 100+ formats, building phase diagrams, analyzing electronic structure (band structure, DOS), generating surfaces/slabs and interacting with the Materials Project API for high-throughput materials workflows.

When to use it

Use this skill when you need to parse or convert structure files (CIF, POSCAR, XYZ), compute phase diagrams or energy-above-hull, analyze symmetry/coordination, generate slabs or run basic band-structure/DOS analysis from VASP/vasprun outputs, or query Materials Project programmatically. Ideal for automation and research pipelines.

What's included

• Scripts: structure_converter.py, structure_analyzer.py, phase_diagram_generator.py and other analysis helpers (has_scripts=true).
• References: bundled documentation (references/ directory) with core_classes.md, io_formats.md, analysis_modules.md (has_references=true).
• Instructions: quick-start examples for installation, reading/writing structures, common transformations, phase-diagram construction, band-structure and DOS plotting, surface/slab generation, and Materials Project usage.

Compatible agents

Agents with Python/script execution and code-focused toolchains (Copilot/Codex, Claude Code, Cursor, or any agent able to run Python scripts and access the Materials Project API).