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mat-db-optimade

Query OPTIMADE-compliant materials databases and export crystal structure records as JSON.

144|21|Updated Jan 8, 2026
Search Tags:#data retrieval#json export#crystal structures#optimaDE#materials databases#structure screening#reproducible queries
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-db-optimade
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-db-optimade
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-db-optimade
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-db-optimade

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires optimade[client], and includes scripts (resource) and references (resource) components.

What problem does it solve?

It helps you find experimental crystal structures in OPTIMADE-compliant materials databases (such as COD and NOMAD) and extract the returned structural data as JSON for downstream analysis.

Core Features & Use Cases

  • OPTIMADE query-based retrieval: Fetches structures using OPTIMADE filter expressions against the structures endpoint.
  • Multi-provider aggregation: Supports querying one or more database providers in a single run and flattens results into one JSON array.
  • Reproducibility outputs: Saves the query inputs/config alongside the produced results for repeatable investigations.

Quick Start

Run mat-db-optimade to query an OPTIMADE provider for NaCl-related structures and save the results to results.json.

Frequently Asked Questions about mat-db-optimade

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

FAQPage Schema
How do I retrieve crystal structures from OPTIMADE-compliant materials databases?▼

You can retrieve crystal structures by querying the `structures` endpoint of OPTIMADE-compliant providers like COD and NOMAD using filter expressions, then exporting the returned structural data as a JSON payload for analysis.

Can I query multiple materials database providers in a single run?▼

Yes, this workflow supports querying one or more OPTIMADE-compliant database providers in a single run, flattening the aggregated structural records into one JSON array for downstream processing.

How do I ensure my structure screening queries are reproducible?▼

To ensure reproducible queries, the workflow saves your query inputs and configuration alongside the produced JSON results, enabling repeatable investigations and provenance-aware material screening.

What is needed to start fetching experimental crystal structures via OPTIMADE?▼

You need an OPTIMADE client workflow and a required filter string to query supported providers. The process retrieves experimental records and flattens the `structures` endpoint data into a persistent JSON array.

Does the OPTIMADE client support exporting structures for dataset building?▼

Yes, the OPTIMADE client workflow exports the JSON payload of retrieved structural records, making it suitable for building datasets and selecting candidate materials for modeling.

What are the limitations of structure screening using OPTIMADE?▼

This approach is limited to retrieving experimental crystal structure records from OPTIMADE-compliant databases, requiring a valid filter string to query the `structures` endpoint successfully.

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