materials

name: materials description: Materials Project lookup and structure analysis (pymatgen, ASE) metadata:

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

References

• Materials Project
• pymatgen
• ASE