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

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arxiv 2402.00572 v2 pith:GJJL5E7N submitted 2024-02-01 cond-mat.mtrl-sci

Matthew L. Evans , Johan Bergsma , Andrius Merkys , Casper W. Andersen , Oskar B. Andersson , Daniel Beltrán , Evgeny Blokhin , Tara M. Boland
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Rubén Castañeda Balderas Kamal Choudhary Alberto Díaz Díaz Rodrigo Domínguez García Hagen Eckert Kristjan Eimre María Elena Fuentes Montero Adam M. Krajewski Jens J{o}rgen 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
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classification cond-mat.mtrl-sci
keywords materialsoptimadedatabasesdatadesigndevelopmentreleaseaccess
verification ladder T0 review T1 audit T2 compute T3 formal

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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.

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