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arXiv · 2402.00572

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
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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 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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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. 2024-02-01. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. https://doi.org/10.1039/d4dd00039k

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