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