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OPTIMADE, an API for exchanging materials data

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arxiv 2103.02068 v2 pith:L6QQGCSU submitted 2021-03-02 cond-mat.mtrl-sci

Casper W. Andersen , Rickard Armiento , Evgeny Blokhin , Gareth J. Conduit , Shyam Dwaraknath , Matthew L. Evans , Ádám Fekete , Abhijith Gopakumar
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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 Hummelsh{o}j Ankit Kariryaa Boris Kozinsky Snehal Kumbhar Mohan Liu Nicola Marzari Andrew J. Morris Arash 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
This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords databasesmaterialsoptimadespecificationaccessibleadvantagesalreadyapplication
verification ladder T0 review T1 audit T2 compute T3 formal
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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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