Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, J. Bergsma, Andrius Merkys, Casper Welzel Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, R. García, Hagen Eckert, Kristjan Eimre, María E. Fuentes, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles-Duarte, Jacob Pietryga, Ji Qi, Jonathan Schmidt, Antanas Vaitkus
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.