pymatgen - Python toolkit for materials analysis
Analyzes and manipulates crystal structures, phase diagrams, electronic structures, surfaces, interfaces, and Materials Project data.
Tags
Updated: 2026-10-06Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Create and manipulate structures
- Convert structure file formats
- Analyze symmetry and coordination
- Compute phase diagrams
- Analyze electronic structures
- Generate slabs and interfaces
- Access Materials Project data
- Set up computational workflows
Inputs
- Crystal structure files
- Molecular structure files
- Computational output files
- Chemical systems and compositions
- Materials Project API key
- Analysis parameters
Outputs
- Converted structure files
- Structure analysis results
- Phase stability results
- Electronic structure plots
- Generated slabs and interfaces
- Materials Project query results
Requirements
- Python environment
- pymatgen installation
- mp-api for Materials Project access
- Materials Project API key for authenticated access