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aflow-materials-discovery

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

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stars:384
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updated:March 4, 2026
SKILL.mdreadonly
SKILL.md Frontmatter
nameaflow-materials-discovery
descriptionAFLOW automatic materials discovery skill for high-throughput DFT calculations and materials database queries
allowed-toolsBash,Read,Write,Edit,Glob,Grep
metadata[object Object]

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