Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.

Area of Science:

• Materials Science
• Computational Chemistry
• Data Science

Background:

• The OPTIMADE specification (v1.0) was released to integrate materials databases.
• Since v1.0, OPTIMADE has seen significant development and supported scientific studies.

Purpose of the Study:

• To highlight the latest features of the OPTIMADE API format and its software tools.
• To provide an update on OPTIMADE implementations in materials databases.
• To demonstrate the utility of the OPTIMADE API through use cases in materials research.

Main Methods:

• Review of OPTIMADE specification updates (v1.0 to v1.2).
• Analysis of accompanying software tools for API implementation.
• Compilation of use cases showcasing OPTIMADE's application in materials research.

Main Results:

• The OPTIMADE API (v1.2) offers enhanced features for accessing federated materials data.
• Multiple materials databases have implemented the OPTIMADE standard.
• Demonstrated utility of OPTIMADE in diverse materials research scenarios.

Conclusions:

• The OPTIMADE API significantly enhances materials and chemical data accessibility and discoverability.
• Ongoing development driven by practical use cases ensures the API's continued relevance.
• OPTIMADE fosters a more integrated and accessible materials research ecosystem.