aflow-materials-discovery

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}
graph	{"domains":["domain:physics"],"skillAreas":["skill-area:physics-simulation","skill-area:statistical-analysis","skill-area:mathematical-reasoning"],"workflows":["workflow:experiment-design","workflow:peer-review-cycle"],"roles":["role:research-scientist","role:computational-scientist"]}

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

1. Database Queries: Search AFLOW database for materials
2. Workflow Generation: Create automatic DFT workflows
3. Stability Analysis: Analyze thermodynamic stability
4. Prototypes: Generate crystal structure prototypes
5. ML Integration: Calculate descriptors for ML models

Tools/Libraries

• AFLOW
• aflow.py
• Materials Project API