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

Matthew L Evans; Johan Bergsma; Andrius Merkys; Casper W Andersen; Oskar B Andersson; Daniel Beltrán; Evgeny Blokhin; Tara M Boland; Rubén Castañeda Balderas; Kamal Choudhary; Alberto Díaz Díaz; Rodrigo Domínguez García; Hagen Eckert; Kristjan Eimre; María Elena Fuentes Montero; Adam M Krajewski; Jens Jørgen Mortensen; José Manuel Nápoles Duarte; Jacob Pietryga; Ji Qi; Felipe de Jesús Trejo Carrillo; Antanas Vaitkus; Jusong Yu; Adam Zettel; Pedro Baptista de Castro; Johan Carlsson; Tiago F. T Cerqueira; Simon Divilov; Hamidreza Hajiyani; Felix Hanke; Kevin Jose; Corey Oses; Janosh Riebesell; Jonathan Schmidt; Donald Winston; Christen Xie; Xiaoyu Yang; Sara Bonella; Silvana Botti; Stefano Curtarolo; Claudia Draxl; Luis Edmundo Fuentes Cobas; Adam Hospital; Zi-Kui Liu; Miguel A. L Marques; Nicola Marzari; Andrew J Morris; Shyue Ping Ong; Modesto Orozco; Kristin A Persson; Kristian S Thygesen; Chris Wolverton; Markus Scheidgen; Cormac Toher; Gareth J Conduit; Giovanni Pizzi; Saulius Gražulis; Gian-Marco Rignanese; Rickard Armiento

doi:10.1039/d4dd00039k

Title	Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange /
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
DOI	10.1039/d4dd00039k
Full Text
Is Part of	Digital discovery.. Cambridge : Royal Society of Chemistry. 2024, vol. 3, iss. 8, p. 1509-1533.. eISSN 2635-098X
Abstract [eng]	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.
Published	Cambridge : Royal Society of Chemistry
Type	Journal article
Language	English
Publication date	2024
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„Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange /“