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

doi:10.1038/s41597-021-00974-z

OPTIMADE, an API for exchanging materials data

Sci Data. 2021 Aug 12;8(1):217. doi: 10.1038/s41597-021-00974-z.

Authors

Casper W Andersen^#¹, Rickard Armiento^#², Evgeny Blokhin^#^{3

4}, Gareth J Conduit^#⁵, Shyam Dwaraknath^#⁶, Matthew L Evans^#^{5

7}, Ádám Fekete^#^{7

8}, Abhijith Gopakumar^#⁹, Saulius Gražulis^#^{10

11}, Andrius Merkys^#¹⁰, Fawzi Mohamed^#¹², Corey Oses^#^{13

14}, Giovanni Pizzi^#¹, Gian-Marco Rignanese^#¹⁵, Markus Scheidgen^#^{12

16}, Leopold Talirz^#^{1

17}, Cormac Toher^#^{13

14}, Donald Winston^#⁶, Rossella Aversa^{18

19}, Kamal Choudhary²⁰, Pauline Colinet^{13

14}, Stefano Curtarolo^{13

14}, Davide Di Stefano²¹, Claudia Draxl¹⁶, Suleyman Er²², Marco Esters^{13

14}, Marco Fornari^{13

23}, Matteo Giantomassi⁷, Marco Govoni²⁴, Geoffroy Hautier^{7

25}, Vinay Hegde⁹, Matthew K Horton⁶, Patrick Huck⁶, Georg Huhs¹⁶, Jens Hummelshøj²⁶, Ankit Kariryaa²⁷, Boris Kozinsky^{28

29}, Snehal Kumbhar¹, Mohan Liu⁹, Nicola Marzari¹, Andrew J Morris³⁰, Arash A Mostofi³¹, Kristin A Persson^{6

32}, Guido Petretto⁷, Thomas Purcell¹², Francesco Ricci⁷, Frisco Rose^{13

14}, Matthias Scheffler¹², Daniel Speckhard^{12

16}, Martin Uhrin¹, Antanas Vaitkus¹⁰, Pierre Villars⁴, David Waroquiers⁷, Chris Wolverton⁹, Michael Wu⁶, Xiaoyu Yang^{33

34}

Affiliations

¹ Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
² Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden.
³ Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany.
⁴ Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia.
⁵ Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.
⁶ Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.
⁷ UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.
⁸ Department of Physics, King's College London, London, United Kingdom.
⁹ Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.
¹⁰ Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.
¹¹ Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225, Vilnius, Lithuania.
¹² Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
¹³ Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
¹⁴ Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.
¹⁵ UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. [email protected].
¹⁶ Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany.
¹⁷ Laboratory of Molecular Simulation (LSMO), École Polytechnique Fédérale de Lausanne, 1951, Sion, Switzerland.
¹⁸ National Research Council-Istituto Officina dei Materiali (CNR-IOM), 34136, Trieste, Italy.
¹⁹ Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
²⁰ Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
²¹ Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom.
²² Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ, Eindhoven, The Netherlands.
²³ Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan, 48859, USA.
²⁴ Argonne National Laboratory, Lemont, IL, 60439, USA.
²⁵ Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA.
²⁶ Toyota Research Institute (TRI), Los Altos, California, 94022, USA.
²⁷ Department of Computer Science, University of Copenhagen, Universitetsparken 1, 2100, Copenhagen, Denmark.
²⁸ John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, USA.
²⁹ Robert Bosch LLC, Research and Technology Center North America, 255 Main St, Cambridge, Massachusetts, 02142, USA.
³⁰ School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom.
³¹ Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom.
³² Department of Material Science and Engineering, Hearst Mining Memorial Building, UC Berkeley, Berkeley, CA, 94720, USA.
³³ Computer Network Information Center, Chinese Academy of Sciences, Beijing, China.
³⁴ University of Chinese Academy of Sciences, Beijing, China.

^# Contributed equally.

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.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.
Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding