materials-databases

Query crystal structures and thermodynamic data from AFLOW and Materials Project APIs.

16|Updated Dec 28, 2025

Search Tags:#queries #structure #aflow #formation-energy #mp-api #materials-project #dos

Ready to run

npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill materials-databases-hongyu-yu

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: materials-databases
Source: https://github.com/Hongyu-yu/matsci-ai-skills/tree/main/skills/materials-databases
Command: npx skills add https://github.com/Hongyu-yu/matsci-ai-skills --skill materials-databases-hongyu-yu

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

Access to two major materials databases (AFLOW and Materials Project) to query crystal structures, materials properties, and thermodynamic data from a single AI context.

Core Features & Use Cases

Access comprehensive data from MP and AFLOW, including structures, formation energies, band gaps, phonons, and elastic properties.
Compare data across databases, download structures, and cross-reference materials for research workflows.
Use cases include screening for stable materials, building datasets, and validating results across sources.

Quick Start

Install the Materials Project client and AFLOW tooling, configure your MP API key, and begin querying crystal structures and materials properties from MP and AFLOW.

Frequently Asked Questions about materials-databases

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

FAQPage Schema

How do I query crystal structures and formation energies from Materials Project and AFLOW?▼

To query crystal structures and formation energies, you can use this skill to access both Materials Project via mp-api and AFLOW via REST APIs. It enables unified searching for thermodynamic data and structural properties across both databases.

What is the best way to compare materials properties across AFLOW and Materials Project?▼

Comparing materials properties across AFLOW and Materials Project is achieved by querying both databases from a single context. This skill allows you to cross-reference data like band gaps, phonons, and elastic properties for validation.

Do I need an API key to query the Materials Project database?▼

Yes, you need an MP API key to query the Materials Project database. You must configure your MP API key before using the mp-api client to access its crystal structures and materials properties data.

What Python libraries are used for downloading structures and querying materials data?▼

Querying materials data and downloading structures uses Python libraries like mp-api, pymatgen, requests, and aflow. These libraries handle the REST API calls and structural data parsing for your research workflows.

Can I use this for computational materials science screening workflows?▼

Yes, you can use this for computational materials science screening workflows. It supports screening for stable materials, building datasets, and validating results by accessing comprehensive thermodynamic data and properties.