Description
pymatgen is an agent skill for analysing, validating, converting and transforming materials structures and computed materials data with the pymatgen Python library. It covers compositions, molecules, periodic structures, computed entries, symmetry, phase diagrams, electronic structures and files from electronic-structure codes. The skill asks you to treat every parse, conversion, symmetry assignment, transformation and database result as dependent on the method and parameters used. The skill's licence is MIT. The pymatgen and pymatgen-core packages are MIT, and mp-api is licensed BSD-3-Clause-LBNL. Materials Project data is generally CC BY 4.0, while data contributed by individuals remains owned by its contributors. So the skill tells you to check the terms of the exact artefact before redistributing any data. The verified snapshot is dated 30 September 2026. Use it for local materials analysis, such as building phase diagrams, checking symmetry or converting structure file formats. It is part of the k-dense-ai scientific agent skills repository on GitHub, which has about 49,600 stars. The listing shows it as free, and it has about 1,800 installs.…
Highlights
- Structures, compositions and computed entries
- Symmetry and phase diagrams
- Format conversion and transformations
- Electronic-structure file support
- Data licence guidance
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pymatgen FAQ
What can pymatgen do?
Analyse, validate, convert and transform materials structures and computed data, including symmetry and phase diagrams.
Are results fixed?
No. The skill says parses, symmetry assignments and transformations depend on the method and parameters.
What licences apply?
pymatgen and pymatgen-core are MIT, mp-api is BSD-3-Clause-LBNL, and Materials Project data is generally CC BY 4.0.
Can I redistribute the data?
Check the exact artefact and data terms first. The skill notes that contributed data remains owned by its contributors.
How do I install it?
Run npx skills add https://github.com/k-dense-ai/scientific-agent-skills --skill pymatgen.
Is it checked for security?
Its security audits show passes from Gen Agent Trust Hub, Socket and Snyk.
What are the best pymatgen alternatives?
Popular alternatives to pymatgen include rdkit, data-scraper-agent and django-celery. See all pymatgen alternatives