Scientific Data (Aug 2021)
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
Affiliations
- Casper W. Andersen
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Rickard Armiento
- Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University
- Evgeny Blokhin
- Tilde Materials Informatics
- Gareth J. Conduit
- Theory of Condensed Matter Group, Cavendish Laboratory
- Shyam Dwaraknath
- Lawrence Berkeley National Laboratory
- Matthew L. Evans
- Theory of Condensed Matter Group, Cavendish Laboratory
- Ádám Fekete
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Abhijith Gopakumar
- Department of Materials Science and Engineering, Northwestern University
- Saulius Gražulis
- Institute of Biotechnology, Life Science Center, Vilnius University
- Andrius Merkys
- Institute of Biotechnology, Life Science Center, Vilnius University
- Fawzi Mohamed
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Corey Oses
- Center for Autonomous Materials Design, Duke University
- Giovanni Pizzi
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Gian-Marco Rignanese
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Markus Scheidgen
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Leopold Talirz
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Cormac Toher
- Center for Autonomous Materials Design, Duke University
- Donald Winston
- Lawrence Berkeley National Laboratory
- Rossella Aversa
- National Research Council-Istituto Officina dei Materiali (CNR-IOM)
- Kamal Choudhary
- Materials Measurement Laboratory, National Institute of Standards and Technology
- Pauline Colinet
- Center for Autonomous Materials Design, Duke University
- Stefano Curtarolo
- Center for Autonomous Materials Design, Duke University
- Davide Di Stefano
- Ansys, 300 Rustat House
- Claudia Draxl
- Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof
- Suleyman Er
- Dutch Institute for Fundamental Energy Research (DIFFER)
- Marco Esters
- Center for Autonomous Materials Design, Duke University
- Marco Fornari
- Center for Autonomous Materials Design, Duke University
- Matteo Giantomassi
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Marco Govoni
- Argonne National Laboratory
- Geoffroy Hautier
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Vinay Hegde
- Department of Materials Science and Engineering, Northwestern University
- Matthew K. Horton
- Lawrence Berkeley National Laboratory
- Patrick Huck
- Lawrence Berkeley National Laboratory
- Georg Huhs
- Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof
- Jens Hummelshøj
- Toyota Research Institute (TRI), Los Altos
- Ankit Kariryaa
- Department of Computer Science, University of Copenhagen
- Boris Kozinsky
- John A. Paulson School of Engineering and Applied Sciences, Harvard University
- Snehal Kumbhar
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Mohan Liu
- Department of Materials Science and Engineering, Northwestern University
- Nicola Marzari
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Andrew J. Morris
- School of Metallurgy and Materials, University of Birmingham, Edgbaston
- Arash A. Mostofi
- Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London
- Kristin A. Persson
- Lawrence Berkeley National Laboratory
- Guido Petretto
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Thomas Purcell
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Francesco Ricci
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Frisco Rose
- Center for Autonomous Materials Design, Duke University
- Matthias Scheffler
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Daniel Speckhard
- Fritz-Haber-Institut der Max-Planck-Gesellschaft
- Martin Uhrin
- Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne
- Antanas Vaitkus
- Institute of Biotechnology, Life Science Center, Vilnius University
- Pierre Villars
- Materials Platform for Data Science
- David Waroquiers
- UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN)
- Chris Wolverton
- Department of Materials Science and Engineering, Northwestern University
- Michael Wu
- Lawrence Berkeley National Laboratory
- Xiaoyu Yang
- Computer Network Information Center, Chinese Academy of Sciences
- DOI
- https://doi.org/10.1038/s41597-021-00974-z
- Journal volume & issue
-
Vol. 8,
no. 1
pp. 1 – 10
Abstract
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.
