materials-databases

Query materials data from AFLOW and Materials Project databases.

34|7|Updated Nov 29, 2025

Search Tags:#aflow #structure-download #formation-energy #materials-databases #mp-api #band-gap

Ready to run

npx skills add https://github.com/jkitchin/skillz --skill materials-databases

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: materials-databases
Source: https://github.com/jkitchin/skillz/tree/main/skills/research/materials-databases
Command: npx skills add https://github.com/jkitchin/skillz --skill materials-databases

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

This Skill helps researchers quickly access and compare materials data across MP and AFLOW, enabling structure retrieval, property queries, and cross-database comparisons without leaving the chat.

Core Features & Use Cases

Query MP and AFLOW data: by formula, elements, properties, and stability
Structure retrieval and formats: download CIF, POSCAR, JSON
Cross-database comparisons: compare band gaps, energies, stability metrics
Examples: find structure mp-149, download CIF; screen for stable oxides with band gaps 1-4 eV

Quick Start

Ask to fetch a structure for mp-149 and save as CIF or search for materials with band gaps between 2-3 eV.

Frequently Asked Questions about materials-databases

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I download crystal structures from Materials Project or AFLOW databases?▼

You can query Materials Project and AFLOW by formula, elements, or properties, then download structures in CIF, POSCAR, or JSON formats. The Skill uses mp-api and AFLOW AFLUX interfaces to retrieve and export data without manual database navigation.

Can I search for materials by band gap range or stability criteria?▼

Yes. Screen materials by property ranges—such as band gaps between 2–3 eV or formation energy thresholds—across MP and AFLOW. Query results are filterable by formula, elements, and thermodynamic stability metrics.

What's the best way to compare materials properties across MP and AFLOW?▼

Cross-database comparison queries return band gaps, formation energies, and stability data in unified formats. Retrieve the same material identifier or search by composition to align results across both databases and identify property discrepancies.

Do I need API keys to access Materials Project and AFLOW data?▼

Materials Project queries via mp-api typically require an API key for full access. AFLOW AFLUX queries are available without authentication. Check dataset documentation for rate limits and authentication requirements.

Can I retrieve a specific materials structure by its MP identifier?▼

Yes. Fetch structures by MP ID (e.g., mp-149) directly and export as CIF, POSCAR, or JSON. The Skill maps identifier queries to Materials Project records and returns structure data in your chosen format.

What output formats are supported when downloading materials data?▼

Structures export as CIF, POSCAR, or JSON with configurable field selection. Format choice depends on downstream analysis requirements—POSCAR for simulation, CIF for crystallographic databases, JSON for programmatic access.