> ## Documentation Index
> Fetch the complete documentation index at: https://docs.kalarislabs.com/llms.txt
> Use this file to discover all available pages before exploring further.

# pymatgen — AI agent skill for physical sciences

> Analyzes, validates, converts, and transforms crystal structures and molecules with pymatgen.

# `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.

**Category:** [physical-sciences](/research-agent-skills/skills#physical-sciences) · **License:** MIT · **Version:** 1.3

## Install

```bash theme={null}
npx research-agent-skills install pymatgen
npx skills add KalarisLabs/research-agent-skills --skill pymatgen
```

## When to use it

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.

## Full playbook

Read [SKILL.md](https://github.com/KalarisLabs/research-agent-skills/blob/main/skills/pymatgen/SKILL.md) for the complete workflow, references and any scripts. The agent installer copies the full skill folder.


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