name: aflow-materials-discovery description: AFLOW automatic materials discovery skill for high-throughput DFT calculations and materials database queries allowed-tools:
- Bash
- Read
- Write
- Edit
- Glob
- Grep metadata: specialization: physics domain: science category: condensed-matter phase: 6
AFLOW Materials Discovery
Purpose
Provides expert guidance on AFLOW for high-throughput materials discovery, including database queries, workflow generation, and machine learning integration.
Capabilities
- AFLOW database API queries
- Automatic workflow generation
- Thermodynamic stability analysis
- Prototype structure generation
- Descriptor calculation
- Machine learning integration
Usage Guidelines
- Database Queries: Search AFLOW database for materials
- Workflow Generation: Create automatic DFT workflows
- Stability Analysis: Analyze thermodynamic stability
- Prototypes: Generate crystal structure prototypes
- ML Integration: Calculate descriptors for ML models
Tools/Libraries
- AFLOW
- aflow.py
- Materials Project API