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.
npx skills add K-Dense-AI/scientific-agent-skills --skill pymatgen --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# pymatgen Use pymatgen for explicit, provenance-preserving work with compositions, molecules, periodic structures, computed entries, symmetry, phase diagrams, electronic structures, and electronic-structure-code files. Treat every parse, conversion, symmetry assignment, transformation, and database result as method- and parameter-dependent. The MIT frontmatter license covers this skill. `pymatgen` and `pymatgen-core` are MIT; `mp-api` declares BSD-3-Clause-LBNL. Materials Project data is generally CC BY 4.0, while contributed data remains owned by its contributors. Check the exact artifact and data terms before redistribution. ## Verified snapshot (2026-07-23) - `pymatgen==2026.5.4` is the latest stable wrapper release (2026-05-04). Package metadata requires Python 3.11+ and directly requires `pymatgen-core>=2026.4.16`. - `pymatgen-core==2026.7.16` is the latest stable core release (2026-07-16). It now contains core objects, symmetry/lattice operations, and the I/O layer, all under the existing `pymatgen.*` namespace. - `mp-api==0.46.4` is the latest stable Materials Project client (2026-06-15), requires Python 3.11+, and depends on `pymatgen>2024.2.20`. - The current API site is
- Verified snapshot (2026-07-23)
- Required workflow
- Core objects
- Safe local structure intake
- Symmetry
- Conversion and parser/writer I/O
- Transformations and provenance
- Local phase diagrams
- Band structures, DOS, VASP, and Q-Chem
- Materials Project: plan before network
- Bundled CLIs
- References
- Sources (verified 2026-07-23)
uv init --python 3.11 uv add "pymatgen==2026.5.4" "pymatgen-core==2026.7.16" "mp-api==0.46.4" uv lock uv sync --frozen uv venv --python 3.11 .venv-pymatgen uv pip install --python .venv-pymatgen/bin/python \ python scripts/composition_structure_validator.py composition "Fe2O3" python scripts/composition_structure_validator.py structure structure.cif python scripts/structure_analyzer.py structure.cif --symmetry python scripts/symmetry_sensitivity_report.py structure.cif \
What does the pymatgen skill do?
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.
How do I install it?
Run `npx skills add K-Dense-AI/scientific-agent-skills --skill pymatgen --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From K-Dense-AI/scientific-agent-skills, a repository with 32,619 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.