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arXiv · 2103.02068

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 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
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Abstract

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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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 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. 2021-03-02. OPTIMADE, an API for exchanging materials data. https://doi.org/10.1038/s41597-021-00974-z

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