pymatgen
Analyze, validate, convert, and transform materials structures and computed materials data with current pymatgen APIs, including local phase diagrams, symmetry sensitivity, electronic-structure I/O, and explicitly bounded Materials Project queries.
- Version
- 1.3
- License
- MIT
- Compatibility
- Python 3.11+ with uv. The verified snapshot uses pymatgen 2026.5.4, pymatgen-core 2026.7.16, and mp-api 0.46.4. Bundled help and planning CLIs use only the standard library; local scientific execution lazily requires the pinned pymatgen packages. Materials Project access additionally requires explicit network approval and the single named secret MP_API_KEY.
Pinned to revision 70a605012eee, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Bash
- Glob
- Python
Files
- skills/pymatgen/SKILL.md
- skills/pymatgen/references/analysis_modules.md
- skills/pymatgen/references/core_classes.md
- skills/pymatgen/references/io_formats.md
- skills/pymatgen/references/materials_project_api.md
- skills/pymatgen/references/transformations_workflows.md
- skills/pymatgen/scripts/_common.py
- skills/pymatgen/scripts/artifact_manifest.py
- skills/pymatgen/scripts/composition_structure_validator.py
- skills/pymatgen/scripts/io_conversion_plan.py
- skills/pymatgen/scripts/mp_query.py
- skills/pymatgen/scripts/phase_diagram_generator.py
- skills/pymatgen/scripts/structure_analyzer.py
- skills/pymatgen/scripts/structure_converter.py
- skills/pymatgen/scripts/symmetry_sensitivity_report.py
Every link opens the file at its source, pinned to the revision this page describes.