mat-db-mp

Materials Project Database Query

Goal

To retrieve crystal structures and computed properties from the Materials Project database, enabling efficient materials discovery and property analysis. This skill provides access to:

• Basic material properties (energy above hull, formation energy, band gap)
• Elastic properties (bulk modulus, shear modulus, elastic tensors)
• Magnetic properties (magnetic ordering, magnetization, site moments)
• Structure similarity search (CrystalNN-based fingerprinting)

Note: For quick structure retrieval by formula or chemical system, MCP tools are also available (see MCP Tools section).

Instructions

1. Query Materials by Chemical System or Formula

Use query_mp.py to search for materials by chemical system, formula, or elements with property filtering.

Basic Query (Summary Endpoint):

# Env: base-agent
python .agents/skills/mat-db-mp/scripts/query_mp.py \
    --chemsys "Li-S" \
    --properties energy_above_hull formation_energy_per_atom band_gap \
    --e_above_hull_max 0.05 \
    --limit 10 \
    --endpoint summary \
    --output stable_li_s_materials.json

Detailed Thermodynamic Data (Thermo Endpoint):

# Env: base-agent
python .agents/skills/mat-db-mp/scripts/query_mp.py \
    --chemsys "Li-O" \
    --endpoint thermo \
    --limit 20 \
    --output li_o_thermo.json

Key Parameters:

• --chemsys: Chemical system (e.g., "Li-S", "Si-O")
• --formula: Specific chemical formula (e.g., "LiFePO4")
• --elements: List of elements that must be present
• --properties: Properties to retrieve (default: energy_above_hull, formation_energy_per_atom)
• --e_above_hull_max: Maximum energy above hull for stability filtering (eV/atom)
• --endpoint: Choose summary (includes structures) or thermo (detailed thermodynamics, no structures)
• --limit: Maximum number of results to retrieve

Output: JSON file containing material IDs, formulas, CIF strings (summary endpoint), and requested properties.