pymatgen - Python toolkit for materials analysis
Create, transform, analyze, and convert crystal structures and molecules; compute phase diagrams; analyze electronic structure; generate surfaces; and access Materials Project data.
Tags
Updated: 2026-10-07Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Create crystal structures
- Transform crystal structures
- Convert structure formats
- Analyze symmetry and coordination
- Compute phase diagrams
- Analyze electronic structures
- Generate slabs and surfaces
- Access Materials Project data
Inputs
- Crystal structure files
- Molecular structure files
- Computational output files
- Chemical systems
- Material compositions
- Miller indices
- Surface energies
- Materials Project API key
Outputs
- Analyzed structure data
- Converted structure files
- Phase diagrams
- Electronic structure plots
- Surface slab files
- Materials Project query results
- Analysis reports
Requirements
- Python environment
- pymatgen installation
- mp-api installation for Materials Project access
- Materials Project API key for authenticated access