Agent skill · research science · k-dense-ai
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.
Why this skill is useful
Provides specific commands and workflows for using pymatgen that are not commonly known, enhancing the AI's ability to handle materials data analysis.
What it needs
Requires python installed locally. Requires materials-project account access. About 7k tokens when loaded. Last updated 2026-08-03. 32,849 stars on the source repository.
What this skill does
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 built from 2026.7.16 core documentation. Pinning both distributions prevents pymatgen==2026.5.4 from silently resolving to a different future core. Pymatgen uses date-based versions. PyPI renders the date with dots; do not infer semantic-version compatibility from the numbers. Create a project lock for reproducibility: For a disposable reviewed environment: Direct pins do not freeze all transitive wheels. Preserve uv.lock, platform, Python version, package versions, and artifact hashes. Required workflow 1. State whether the object is a non-periodic Molecule or periodic Structure; record lattice and periodic boundary conditions. 2. State units. Pymatgen commonly uses Å, degrees, eV, eV/atom, amu, and g/cm³, but each API's documented contract is authoritative. 3. State coordinate mode. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills k-dense-ai/pymatgen