structure-fetch

Fetch crystal structures and molecules from public databases into the CatGO viewer.

181|20|Updated Apr 29, 2026

Search Tags:#workflow #database #structure #visualization #crystal #materials

Ready to run

npx skills add https://github.com/Hello-QM/catgo-LRG --skill structure-fetch

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: structure-fetch
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/structure/fetch
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill structure-fetch

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem. Search, select, and load structures into the CatGO viewer.

Core Features & Use Cases

Search and fetch crystals from Materials Project and OPTIMADE databases by formula, structure_id, or elements.
Fetch molecules from PubChem and integrate them into existing structures.
Load and visualize fetched structures in the CatGO viewer; verify state with catgo_view; build slabs and adsorbates as part of the workflow.
Work across multiple providers (Materials Project, Alexandria, MC3D, 2DMatPedia, PubChem) and unify results for seamless workflow.

Quick Start

Search for TiO2 in Materials Project and load the lowest-energy crystal into the CatGO viewer.

Frequently Asked Questions about structure-fetch

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

FAQPage Schema

How do I fetch crystal structures from Materials Project and load them into a viewer?▼

You can fetch crystal structures from Materials Project by searching with a chemical formula, structure_id, or elements, then loading the selected results directly into the CatGO viewer for visualization and state verification.

Can I search for molecules on PubChem and integrate them into existing crystal structures?▼

Yes, you can fetch molecules from PubChem and integrate them into existing structures. This allows you to build adsorbates on slabs and visualize the combined molecular and crystal structures within the CatGO viewer.

Does this workflow support fetching crystals from OPTIMADE databases other than Materials Project?▼

Yes, the workflow supports fetching crystals from multiple OPTIMADE providers, including Alexandria, MC3D, and 2DMatPedia, unifying search results across these databases for seamless loading into the viewer.

What is the best way to build slabs and add adsorbates using fetched crystal structures?▼

After fetching and loading a crystal structure into the CatGO viewer, you can use the workflow commands to build slabs and integrate adsorbates fetched from PubChem, verifying the final structural state with catgo_view.

How do I search for a specific crystal like TiO2 across multiple structure databases?▼

You can search for TiO2 across providers like Materials Project and other OPTIMADE databases using the formula search, then select and load the lowest-energy crystal structure directly into the CatGO viewer.