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