Agent skill · research science · aiskillstore
pymatgen
Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
Why this skill is useful
Provides domain-specific commands for materials analysis and integration with the Materials Project that the AI wouldn't reliably generate on its own.
What it needs
Requires mp-api, pymatgen installed locally. Requires materials-project account access. About 8k tokens when loaded. Last updated 2026-08-07. 405 stars on the source repository.
What this skill does
Pymatgen - Python Materials Genomics Overview 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 computational codes. When to Use This Skill This skill should be used when: Working with crystal structures or molecular systems in materials science Converting between structure file formats (CIF, POSCAR, XYZ, etc.) Analyzing symmetry, space groups, or coordination environments Computing phase diagrams or assessing thermodynamic stability Analyzing electronic structure data (band gaps, DOS, band structures) Generating surfaces, slabs, or studying interfaces Accessing the Materials Project database programmatically Setting up high-throughput computational workflows Analyzing diffusion, magnetism, or mechanical properties Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes Quick Start Guide Installation Basic Structure Operations Materials Project Integration Core Capabilities 1. Structure Creation and Manipulation Create structures using various methods and perform transformations. From files: From scratch: Transformations: Reference: See references/coreclasses.md for comprehensive documentation of Structure, Lattice, Molecule, and related classes. 2. File Format Conversion Convert between 100+ file formats with automatic format detection. Using convenience methods: Using the conversion script: Reference: See references/ioformats.md for detailed documentation of all supported formats and code integrations. 3. Structure Analysis and Symmetry Analyze structures for symmetry, coordination, and other properties. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills aiskillstore/pymatgen