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

• Published in: Digital discovery Vol. 3; no. 8; pp. 1509 - 1533
• Main Authors: Evans, Matthew L, Bergsma, Johan, Merkys, Andrius, Andersen, Casper W, Andersson, Oskar B, Beltrán, Daniel, Blokhin, Evgeny, Boland, Tara M, Castañeda Balderas, Rubén, Choudhary, Kamal, Díaz Díaz, Alberto, Domínguez García, Rodrigo, Eckert, Hagen, Eimre, Kristjan, Fuentes Montero, María Elena, Krajewski, Adam M, Mortensen, Jens Jørgen, Nápoles Duarte, José Manuel, Pietryga, Jacob, Qi, Ji, Trejo Carrillo, Felipe de Jesús, Vaitkus, Antanas, Yu, Jusong, Zettel, Adam, de Castro, Pedro Baptista, Carlsson, Johan, 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 Edmundo, Hospital, Adam, Liu, Zi-Kui, Marques, Miguel A L, Marzari, Nicola, Morris, Andrew J, Ong, Shyue Ping, Orozco, Modesto, Persson, Kristin A, Thygesen, Kristian S, Wolverton, Chris, Scheidgen, Markus, Toher, Cormac, Conduit, Gareth J, Pizzi, Giovanni, Gražulis, Saulius, Rignanese, Gian-Marco, Armiento, Rickard
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry (RSC) 07.08.2024; RSC
• Subjects: Chemistry
• ISSN: 2635-098X; 2635-098X
• DOI: 10.1039/d4dd00039k

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.