Agent-Skills.md

Agent Skills: AFLOW Materials Discovery

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

condensed-matterID: a5c-ai/babysitter/aflow-materials-discovery

Repository

a5c-ai/babysitter
a5c-aiLicense: MIT
244

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pnpm dlx add-skill https://github.com/a5c-ai/babysitter/tree/HEAD/plugins/babysitter/skills/babysit/process/specializations/domains/science/physics/skills/aflow-materials-discovery

Skill Files

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plugins/babysitter/skills/babysit/process/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md

Skill Metadata

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

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