Materials Screening (Meta Skill)

This meta-skill orchestrates a computational materials screening pipeline by combining database querying, property-based filtering, structural analysis, and multi-criteria ranking. It coordinates three specialized skills to systematically identify and evaluate candidate materials for target applications.

Workflow

Step 1: Database Search and Candidate Retrieval

Query the Materials Project API to build an initial candidate pool based on application-specific criteria:

• Chemical system constraints (e.g., Li-containing oxides for battery cathodes)
• Space group or crystal system requirements
• Elemental composition filters (include/exclude specific elements)
• Property range pre-filters (band gap, formation energy, density)