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

TitleDevelopments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Publication TypeJournal Article
Year of Publication2024
AuthorsEvans, Matthew, Bergsma Johan, Merkys Andrius, Andersen Casper, Andersson Oskar B., Beltrán Daniel, Blokhin Evgeny, Boland Tara M., Balderas Rubén Castañeda, Choudhary Kamal, Díaz Alberto Díaz, García Rodrigo Domínguez, Eckert Hagen, Eimre Kristjan, Fuentes-Montero Maria Elena, Krajewski Adam M., Mortensen Jens Jørgen, Nápoles-Duarte José Manuel, Pietryga Jacob, Qi Ji, Carrillo Felipe de Jesús, Vaitkus Antanas, Yu Jusong, Zettel Adam, de Castro Pedro Baptista, Carlsson Johan Martin, Cerqueira Tiago F. T., Divilov Simon, Hajiyani Hamidreza, Hanke Felix, Jose Kevin, Oses Corey, Riebesell Janosh, Schmidt Jonathan, Winston Donald, Xie Christen, Yang Xiaoyu, Bonella Sara, Botti Silvana, Curtarolo Stefano, Draxl Claudia, Fuentes-Cobas Luis E. E., Hospital Adam, Liu Zi-Kui, , Marzari Nicola, Morris Andrew James, Ong Shyue Ping, Orozco Modesto, Persson Kristin, Thygesen Kristian Sommer, Wolverton Chris M., Scheidgen Markus, Toher Cormac, Conduit Gareth, Pizzi Giovanni, Grazulis Saulius, Rignanese Gian-Marco, and Armiento Rickard
JournalDigital Discovery
Pagination -
Date Published04/2024

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 upcoming 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.

Short TitleDigital Discovery