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Aflow materials discovery

Skill a5c-ai/babysitter/library/specializations/domains/science/physics/skills/aflow-materials-discovery

AFLOW automatic materials discovery skill for high-throughput DFT calculations and materials database queriesFrom its SKILL.md

Install
npx -y skills add a5c-ai/babysitter --skill aflow-materials-discovery

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SKILL.md

1.4 KB, 155 tokens by cl100k_base, as published. Nobody here has run it

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

What ships with it

Read from the repository

Just SKILL.md. No reference files, no scripts.

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