aflow-materials-discovery
AFLOW automatic materials discovery skill for high-throughput DFT calculations and materials database queries
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技能内容
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
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原文件路径
library/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md