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optimade-maker: automated generation of interoperable materials APIs from static datasets
Kristjan Eimre1,2, Matthew L Evans3,4,5, Bud Macaulay1
1PSI Center for Scientific Computing, Theory and Data 5232 Villigen PSI Switzerland giovanni.pizzi@psi.ch.
Digital Discovery
|June 4, 2026
Summary
A new toolkit, optimade-maker, automates the creation of APIs for atomistic materials data. This enhances data sharing and interoperability across diverse databases, accelerating materials discovery.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Atomistic structural data is crucial for materials science, physics, and chemistry.
- Digitized data is spread across various repositories, hindering interoperability.
- The OPTIMADE specification aims to standardize API access to materials data.
- Deploying OPTIMADE services is technically challenging for data providers.
Purpose of the Study:
- To introduce optimade-maker, a toolkit for automated generation of OPTIMADE-compliant APIs.
- To lower the technical barrier for data providers to publish interoperable materials data.
- To facilitate FAIR (Findable, Accessible, Interoperable, Reusable) data practices in materials science.
Main Methods:
- Developed optimade-maker, a lightweight toolkit for API generation.
- Implemented data conversion to a standardized OPTIMADE representation.
- Supported diverse raw datasets and enabled rapid API deployment (local and production).
- Integrated with Materials Cloud Archive for automated API publishing.
- Created data transformation pipelines for CSD and ICSD databases.
Main Results:
- optimade-maker successfully automates the creation of OPTIMADE APIs from raw data.
- Automated service on Materials Cloud Archive enables immediate data discoverability and interoperability.
- Unified access to CSD and ICSD data is achieved through the OPTIMADE framework.
- The toolkit supports a wide range of raw datasets and deployment scenarios.
Conclusions:
- optimade-maker significantly reduces the technical burden of creating compliant materials data APIs.
- It promotes a more scalable and FAIR materials data ecosystem.
- Enables seamless integration of community-contributed and curated databases.
- Accelerates data-driven materials discovery through enhanced interoperability.
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