Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
(2024) Digital Discovery — Vol. 3, n° 8, p. 1509-1533 (2024)
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- Authors
Evans, Matthew 
Bergsma, Johan Merkys, Andrius Andersen, Casper W. Armiento, Rickard
- 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.
- Affiliations
Citations
Evans, M., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Castañeda Balderas, R., Choudhary, K., Díaz Díaz, A., Domínguez García, R., Eckert, H., Eimre, K., Fuentes Montero, M. E., Krajewski, A. M., Mortensen, J. J., Nápoles Duarte, J. M., Pietryga, J., et al. (2024). Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3(8), 1509-1533. https://doi.org/10.1039/d4dd00039k (Original work published 2024)