pymatgen - Analyze crystal structures and materials data
Analyze and transform crystal structures, phase diagrams, electronic properties, surfaces, interfaces, and Materials Project data.
Tags
Updated: 2026-10-08Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Create crystal structures
- Convert structure file formats
- Analyze symmetry and coordination
- Compute phase diagrams
- Assess thermodynamic stability
- Analyze electronic structures
- Generate surfaces and slabs
- Analyze material interfaces
- Access Materials Project data
- Set up computational workflows
- Analyze material properties
Inputs
- Crystal structure files
- Molecule files
- Computational output files
- Material IDs
- Materials Project API key
- Chemical systems
- Composition formulas
- Structure parameters
- Surface energies
- Analysis options
Outputs
- Converted structure files
- Transformed structures
- Symmetry results
- Coordination results
- Phase diagrams
- Stability results
- Band structure plots
- Density of states plots
- Generated slabs
- Interface structures
- Materials Project records
- Analysis messages
Requirements
- Python environment
- pymatgen installation
- mp-api for Materials Project access
- Materials Project API key
- Network access for Materials Project queries