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.