Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
---
name: pymatgen
description: Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
license: MIT license
required_environment_variables: [{"name": "MP_API_KEY", "prompt": "Materials Project API key (required for MP database queries).", "required_for": "full functionality"}]
metadata: {"version": "1.1", "skill-author": "K-Dense Inc.", "openclaw": {"primaryEnv": "MP_API_KEY", "envVars": [{"name": "MP_API_KEY", "required": true, "description": "Materials Project API key (required for MP database queries)."}]}}
---
# 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… load the full skill through Skill Me