Individual skill

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.

plugins/KalarisLabs/research-agent-skills/skills/pymatgen/SKILL.md

Source commit d780783eba4ecc7c8b9429f95c9362df95f07c61

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Observed behavior

Network or broad shell

Last checked

Nov 4, 2026

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