# Aflow Materials Discovery

> AFLOW automatic materials discovery skill for high-throughput DFT calculations and materials database queries

- Skill: `a5c-ai/aflow-materials-discovery` (Agent Skill)
- Install (CLI): `npx skillmds@latest add a5c-ai/aflow-materials-discovery`
- Raw SKILL.md: https://api.skillmd.com/api/skills/a5c-ai/aflow-materials-discovery/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: Product & Planning
- Author: a5c-ai (https://skillmd.com/u/a5c-ai)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/a5c-ai/aflow-materials-discovery

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# 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