lamm-mit 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 |