aflow-materials-discovery

AFLOW自动材料发现技能，用于高通量DFT计算和材料数据库查询

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