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 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.
Cite
@article{arxiv.2402.00572,
title = {Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange},
author = {Matthew L. Evans and Johan Bergsma and Andrius Merkys and Casper W. Andersen and Oskar B. Andersson and Daniel Beltrán and Evgeny Blokhin and Tara M. Boland and Rubén Castañeda Balderas and Kamal Choudhary and Alberto Díaz Díaz and Rodrigo Domínguez García and Hagen Eckert and Kristjan Eimre and María Elena Fuentes Montero and Adam M. Krajewski and Jens Jørgen Mortensen and José Manuel Nápoles Duarte and Jacob Pietryga and Ji Qi and Felipe de Jesús Trejo Carrillo and Antanas Vaitkus and Jusong Yu and Adam Zettel and Pedro Baptista de Castro and Johan Carlsson and Tiago F. T. Cerqueira and Simon Divilov and Hamidreza Hajiyani and Felix Hanke and Kevin Jose and Corey Oses and Janosh Riebesell and Jonathan Schmidt and Donald Winston and Christen Xie and Xiaoyu Yang and Sara Bonella and Silvana Botti and Stefano Curtarolo and Claudia Draxl and Luis Edmundo Fuentes Cobas and Adam Hospital and Zi-Kui Liu and Miguel A. L. Marques and Nicola Marzari and Andrew J. Morris and Shyue Ping Ong and Modesto Orozco and Kristin A. Persson and Kristian S. Thygesen and Chris Wolverton and Markus Scheidgen and Cormac Toher and Gareth J. Conduit and Giovanni Pizzi and Saulius Gražulis and Gian-Marco Rignanese and Rickard Armiento},
journal= {arXiv preprint arXiv:2402.00572},
year = {2024}
}