OPTIMADE, an API for exchanging materials data

Casper W. Andersen,Rickard Armiento,Evgeny Blokhin,Gareth J. Conduit,Shyam Dwaraknath,Matthew L. Evans,Ádám Fekete,Abhijith Gopakumar,Saulius Gražulis,Andrius Merkys,Fawzi Mohamed,Corey Oses,Giovanni Pizzi,Gian-Marco Rignanese,Markus Scheidgen,Leopold Talirz,Cormac Toher,Donald Winston,Rossella Aversa,Kamal Choudhary,Pauline Colinet,Stefano Curtarolo,Davide Di Stefano,Claudia Draxl,Suleyman Er,Marco Esters,Marco Fornari,Matteo Giantomassi,Marco Govoni,Geoffroy Hautier,Vinay Hegde,Matthew K. Horton,Patrick Huck,Georg Huhs,Jens Hummelshøj,Ankit Kariryaa,Boris Kozinsky,Snehal Kumbhar,Mohan Liu, Nicola Marzari,Andrew J. Morris,Arash A. Mostofi,Kristin A. Persson,Guido Petretto,Thomas Purcell,Francesco Ricci,Frisco Rose,Matthias Scheffler,Daniel Speckhard,Martin Uhrin,Antanas Vaitkus,Pierre Villars,David Waroquiers,Chris Wolverton, Michael Wu,Xiaoyu Yang

SCIENTIFIC DATA（2021）

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摘要

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

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关键词

Computational science,Condensed-matter physics,Theory and computation,Science,Humanities and Social Sciences,multidisciplinary

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