OPTIMADE
Cloud Services CC BY 4.0 (Free)
About
Federated materials structure search via the OPTIMADE API across multiple databases. Query crystal structures by formula and elements with a single interface to many providers.
Key Features
- List federated OPTIMADE providers
- Structure search by formula and element filters
- Structure retrieval as standardized records
- MCP tools: cloud_optimade_list_providers, cloud_optimade_search_structures, cloud_optimade_get_structure
Skills
MCP skills available for OPTIMADE, callable from AI workflows and the Paramus chat:
- Get Structure — Fetch a single crystal structure by its OPTIMADE entry id from a provider.
- List Providers — List all registered OPTIMADE providers from providers.optimade.org with their base URLs.
- Optimade Get Structure — Fetch a single crystal structure by its OPTIMADE entry id from a provider.
- Optimade List Providers — List all registered OPTIMADE providers from providers.optimade.org with their base URLs.
- Optimade Search Structures — Search crystal structures across OPTIMADE providers using an OPTIMADE filter string (e.g. ‘elements HAS ALL “Li”,”O”‘). Returns id, formula, lattice, positions.
- Search Structures — Search crystal structures across OPTIMADE providers using an OPTIMADE filter string (e.g. ‘elements HAS ALL “Li”,”O”‘). Returns id, formula, lattice, positions.
Browse the full OPTIMADE skill documentation
Frequently Asked Questions
What is OPTIMADE?
OPTIMADE is a cloud services application available in the Paramus App Store. Federated materials structure search via the OPTIMADE API across multiple databases. Query crystal structures by formula and elements with a single interface to many providers.
Is OPTIMADE free to use?
Yes. OPTIMADE is distributed under the CC BY 4.0 (Free) license and is available at no cost through the Paramus App Store.
How do I install OPTIMADE?
OPTIMADE is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select OPTIMADE for one-click deployment.
What are the key features of OPTIMADE?
Key features of OPTIMADE include: List federated OPTIMADE providers; Structure search by formula and element filters; Structure retrieval as standardized records; MCP tools: cloud_optimade_list_providers, cloud_optimade_search_structures, cloud_optimade_get_structure.
What type of application is OPTIMADE?
OPTIMADE belongs to the “Cloud Services” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does OPTIMADE run on?
OPTIMADE runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can OPTIMADE be automated or integrated with AI workflows?
Yes. OPTIMADE is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.