aflow-materials-discovery

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

509 stars

Best use case

aflow-materials-discovery is best used when you need a repeatable AI agent workflow instead of a one-off prompt.

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

Teams using aflow-materials-discovery should expect a more consistent output, faster repeated execution, less prompt rewriting.

When to use this skill

You want a reusable workflow that can be run more than once with consistent structure.

When not to use this skill

You only need a quick one-off answer and do not need a reusable workflow.
You cannot install or maintain the underlying files, dependencies, or repository context.

Installation

Claude Code / Cursor / Codex

$curl -o ~/.claude/skills/aflow-materials-discovery/SKILL.md --create-dirs "https://raw.githubusercontent.com/a5c-ai/babysitter/main/library/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md"

Manual Installation

Download SKILL.md from GitHub
Place it in .claude/skills/aflow-materials-discovery/SKILL.md inside your project
Restart your AI agent — it will auto-discover the skill

How aflow-materials-discovery Compares

Feature / Agent	aflow-materials-discovery	Standard Approach
Platform Support	Not specified	Limited / Varies
Context Awareness	High	Baseline
Installation Complexity	Unknown	N/A

Frequently Asked Questions

What does this skill do?

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

Where can I find the source code?

You can find the source code on GitHub using the link provided at the top of the page.

SKILL.md Source

# 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

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