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Updated: Jun 17, 2025

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L Evans1,2, Johan Bergsma3, Andrius Merkys4
1UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN) Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium gian-marco.rignanese@uclouvain.be.
Abstract:
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development.
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