Software Development

Pymatgen

Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen. It covers CIF/POSCAR/XYZ/JSON conversion, symmetry-tolerance sweeps, local phase diagrams from computed entries, VASP and Q-Chem I/O, band structure and DOS parsing, and bounded Materials Project (mp-api) queries. Use when validating a CIF or checking disorder and oxidation states. Use when assigning space groups and testing symprec sensitivity. Use when converting structure files and checking for representation loss. Use when building a convex hull from total energies. Use when querying Materials Project with explicit fields and limits. Not for general molecular dynamics or non-materials cheminformatics.

Publisher / source

KalarisLabs/research-agent-skills (found on the CSV list)

Upstream record

KalarisLabs/research-agent-skills

Version

Version 2

Published

2026-11-02

Publication review

Approved for publication

Content fingerprint

e9df6961f37b3805a4f5f7e6392c3b0581296b0830cfb1e90833f14c72b7e24c