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Babysitter aflow-materials-discovery

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

install
source · Clone the upstream repo
git clone https://github.com/a5c-ai/babysitter
Claude Code · Install into ~/.claude/skills/
T=$(mktemp -d) && git clone --depth=1 https://github.com/a5c-ai/babysitter "$T" && mkdir -p ~/.claude/skills && cp -r "$T/library/specializations/domains/science/physics/skills/aflow-materials-discovery" ~/.claude/skills/a5c-ai-babysitter-aflow-materials-discovery && rm -rf "$T"
manifest: library/specializations/domains/science/physics/skills/aflow-materials-discovery/SKILL.md
tags
#aflow#dft-calculations#materials-database#high-throughput#physics#science
source content

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