---
name: aflow-materials-discovery-edddf6d20f5c
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


---
Source attribution: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md
License: MIT
License information: https://opensource.org/license/mit
Original upstream instructions; downloaded from Mega AI Hub.

## Upstream license notice

# MIT License

Copyright (c) 2025 A5C AI

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



# Mega AI Hub resource metadata

Creator / publisher: a5c-ai
Original project: https://github.com/a5c-ai/babysitter/blob/feb68abe397acc14f32b34984975c48fedba2b33/library/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md
Attribution basis: Source repository record

Fields of work: Data & Analytics, Development & Engineering, Education & Research, Product Management
Roles: Data Scientist, Market Research Analyst, ML / AI Engineer, Product Manager, Researcher
Specialties: API
Tools: Aflow, Materials Project Api
Country applicability: Country not specified
Classification basis: Source catalog labels
Instruction SHA-256: f27a399533dcc8d4d530e713f9df39a37129f8ac8732ee017a17ea3cdf0e7ebb