mat-db-optimade

Goal

To query experimental crystal structures (e.g. from the Crystallography Open Database - COD, NOMAD) using the standardized REST API provided by OPTIMADE, and to extract the structural data and metadata in a JSON format.

Instructions

Step 1. Querying an OPTIMADE Database

Use the query_optimade.py script to fetch structure data based on standard OPTIMADE query language filters.

# Env: base-agent
python .agents/skills/mat-db-optimade/scripts/query_optimade.py \
    results.json \
    --filter 'elements HAS ALL "Na", "Cl"' \
    --provider cod \
    --max_results 5