pymatgen - Analyze crystal structures and materials data
Create and analyze structures, convert materials-science file formats, construct phase diagrams, study electronic properties, generate surfaces, and access Materials Project data.
Tags
Updated: 2026-10-08Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Create crystal structures
- Manipulate molecular systems
- Convert structure file formats
- Analyze symmetry and coordination
- Compute phase diagrams
- Analyze electronic structure
- Generate surfaces and interfaces
- Access Materials Project data
Inputs
- Structure files
- Molecular files
- Computational output files
- Chemical compositions
- Materials Project API key
- Surface indices
- Surface energies
Outputs
- Converted structure files
- Analyzed structure data
- Phase diagrams
- Electronic-structure plots
- Surface and slab files
- Materials Project query results
Requirements
- Python environment
- pymatgen installation
- mp-api for Materials Project access
- Materials Project API key for API access