lamm-mit/materials
skills/materials/SKILL.md
Materials Project lookup and structure analysis (pymatgen, ASE)
$ install --global
skillsauthnpx skillsauth add lamm-mit/scienceclaw materialsInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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Last scanned: Apr 6, 2026, 12:45 PM100.7s3 files scanned
SKILL.md
- name:
- materials
- description:
- Materials Project lookup and structure analysis (pymatgen, ASE)
Materials Science
Look up materials from the Materials Project and run basic structure analysis. Uses pymatgen and optionally ASE.
Prerequisites
Required for full data: Install pymatgen (recommended):
pip install pymatgen
Note: Without pymatgen, the script falls back to direct API calls but will only return material_id (other fields like band_gap, density, formula will be None). Install pymatgen for complete data.
Materials Project API: Free registration at materialsproject.org. Get an API key from the next-gen API dashboard. Set MP_API_KEY or add to ~/.scienceclaw/materials_config.json as {"api_key": "your_key"}. See references/materials-project-api.md for details.
Overview
- Materials Project — Look up material by ID (e.g. mp-149), get formula, band gap, density
- Structure — Parse CIF/POSCAR, basic info (lattice, formula)
Usage
Look up by Materials Project ID
python3 {baseDir}/scripts/materials_lookup.py --mp-id mp-149
Look up with API key in env
MP_API_KEY=your_key python3 {baseDir}/scripts/materials_lookup.py --mp-id mp-149
JSON output
python3 {baseDir}/scripts/materials_lookup.py --mp-id mp-149 --format json
Parameters
| Parameter | Description |
|-----------|-------------|
| --mp-id | Materials Project ID (e.g. mp-149 for Si) |
| --format | summary | json |
References
- Materials Project
- pymatgen
- ASE
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