pymatgen - Analyze and transform computational materials data
Create, transform, analyze, and visualize crystal structures, molecular systems, phase diagrams, electronic structures, surfaces, and 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 structural symmetry
- Compute phase diagrams
- Assess thermodynamic stability
- Analyze electronic structures
- Generate slabs and surfaces
- Find adsorption sites
- Access Materials Project data
Inputs
- Structure files
- Molecular files
- Computational output files
- Chemical compositions
- Materials Project API key
- Surface energy data
Outputs
- Transformed structure files
- Structure analysis results
- Phase diagrams
- Electronic structure plots
- Surface and slab files
- Materials Project query results
Requirements
- Python environment
- pymatgen package
- mp-api package for Materials Project access
- Materials Project API key for authenticated access