pymatgen - Analyze crystal structures and materials data
Create, transform, analyze, and visualize crystal structures, phase diagrams, electronic structures, surfaces, and Materials Project data.
Tags
Updated: 2026-10-06Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Create crystal structures
- Convert structure file formats
- Analyze symmetry and coordination
- Compute phase diagrams
- Analyze electronic structures
- Generate surfaces and slabs
- Query Materials Project data
- Set up workflows
Inputs
- Crystal structure files
- Molecular structure files
- Computational output files
- Chemical systems and compositions
- Materials Project API key
- Surface energy data
Outputs
- Converted structure files
- Structure analysis results
- Phase diagrams
- Electronic structure plots
- Surface and slab files
- Materials Project query results
- Workflow state changes
Requirements
- Python environment
- pymatgen package
- mp-api package for Materials Project access
- Materials Project API key for database access