materials-database-querier

Research

Materials database query skill for accessing structure and property data from multiple repositories

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/nanotechnology/skills/materials-database-querier/SKILL.md

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Materials Database Querier

Purpose

The Materials Database Querier skill provides unified access to multiple materials databases for structure and property retrieval, enabling comprehensive materials search and data aggregation across repositories.

Capabilities

Materials Project API integration
AFLOW database queries
ICSD/CSD structure retrieval
NOMAD repository access
Cross-database searches
Property aggregation and comparison

Usage Guidelines

Database Query Workflow

Query Design
- Define search criteria
- Select target databases
- Set property filters
Data Retrieval
- Execute queries
- Handle pagination
- Aggregate results
Data Processing
- Standardize formats
- Compare across sources
- Export for analysis

Process Integration

Machine Learning Materials Discovery Pipeline
DFT Calculation Pipeline for Nanomaterials
Structure-Property Correlation Analysis

Input Schema

{
  "query_type": "composition|structure|property",
  "databases": ["materials_project", "aflow", "icsd"],
  "criteria": {
    "elements": ["string"],
    "property_range": {"property": "string", "min": "number", "max": "number"}
  },
  "limit": "number"
}

Output Schema

{
  "materials": [{
    "id": "string",
    "formula": "string",
    "structure_file": "string",
    "properties": {
      "bandgap": "number",
      "formation_energy": "number"
    },
    "source": "string"
  }],
  "total_found": "number",
  "query_metadata": {
    "databases_searched": ["string"],
    "query_time": "number"
  }
}