Pymatgen crystal structure parsing starter

Skill ma-compbio-lab/SkillFoundry/skills/materials-science-and-engineering/pymatgen-crystal-structure-parsing-starter

A framework for discovering, compiling, and validating reusable skills for scientific agents.

Install

npx -y skills add ma-compbio-lab/SkillFoundry --skill pymatgen-crystal-structure-parsing-starter

Assembled from the repository path, not quoted from the project. Check it against their README if it does not work.

SKILL.md

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Pymatgen Crystal Structure Parsing Starter

Use this skill to parse one crystal structure file with pymatgen and return a deterministic structural summary with lattice, composition, density, and symmetry metadata.

What it does

Loads a structure file such as CIF with pymatgen.core.Structure.
Summarizes formula, reduced formula, lattice parameters, volume, density, and species counts.
Uses SpacegroupAnalyzer to report a space-group symbol, number, and crystal system when symmetry analysis succeeds.

When to use it

You need a runnable starter for the crystal structure parsing leaf.
You want a lightweight structure summary before feature engineering or property modeling.

Example

slurm/envs/materials/bin/python skills/materials-science-and-engineering/pymatgen-crystal-structure-parsing-starter/scripts/run_pymatgen_structure_summary.py \
  --input skills/materials-science-and-engineering/pymatgen-crystal-structure-parsing-starter/examples/cscl.cif \
  --out scratch/materials/cscl_structure_summary.json

Verification