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

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 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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Category

Academic article

Language

English

Author(s)

  • Matthew L. Evans
  • Johan Bergsma
  • Andrius Merkys
  • Casper Welzel 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

Affiliation

  • SINTEF Ocean / Climate and Environment
  • Technical University of Denmark
  • Linköping University
  • Université catholique de Louvain
  • Estonia
  • University of Coimbra
  • Vilnius University
  • Institute for Research in Biomedicine
  • United Kingdom
  • University of Birmingham
  • Swiss Federal Institute of Technology of Lausanne
  • Swiss Federal Institute of Technology Zürich
  • Paul Scherrer Institute
  • Germany
  • Humboldt University Berlin
  • University of the Ruhr, Bochum
  • Humboldt Institute for Internet and Society
  • National Institute for Materials Science
  • Chinese Academy of Sciences
  • University of Chinese Academy of Sciences
  • Northwestern Polytechnical University, Xi’an
  • Mexico
  • USA
  • University of California, Berkeley
  • University of California, San Diego
  • Northwestern University
  • The Johns Hopkins University
  • Duke University
  • Pennsylvania State University
  • University of Texas
  • Lawrence Berkeley National Laboratory
  • NIST – National Institute of Standards and Technology

Year

2024

Published in

Digital Discovery

Volume

3

Issue

8

Page(s)

1509 - 1533

View this publication at Norwegian Research Information Repository