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08 12, 2021;8 (1): 217.

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
Author Information
  1. 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, 1015, Lausanne, Switzerland.
  2. Rickard Armiento: Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden.
  3. Evgeny Blokhin: Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany. ORCID
  4. Gareth J Conduit: Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.
  5. Shyam Dwaraknath: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA. ORCID
  6. Matthew L Evans: Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.
  7. Ádám Fekete: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.
  8. Abhijith Gopakumar: Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.
  9. Saulius Gražulis: Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.
  10. Andrius Merkys: Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania. ORCID
  11. Fawzi Mohamed: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  12. Corey Oses: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  13. 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, 1015, Lausanne, Switzerland. ORCID
  14. Gian-Marco Rignanese: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. gian-marco.rignanese@uclouvain.be. ORCID
  15. Markus Scheidgen: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  16. 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, 1015, Lausanne, Switzerland. ORCID
  17. Cormac Toher: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  18. Donald Winston: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.
  19. Rossella Aversa: National Research Council-Istituto Officina dei Materiali (CNR-IOM), 34136, Trieste, Italy. ORCID
  20. Kamal Choudhary: Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA. ORCID
  21. Pauline Colinet: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  22. Stefano Curtarolo: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  23. Davide Di Stefano: Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom.
  24. Claudia Draxl: Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany. ORCID
  25. Suleyman Er: Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ, Eindhoven, The Netherlands. ORCID
  26. Marco Esters: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  27. Marco Fornari: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  28. Matteo Giantomassi: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.
  29. Marco Govoni: Argonne National Laboratory, Lemont, IL, 60439, USA. ORCID
  30. Geoffroy Hautier: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. ORCID
  31. Vinay Hegde: Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.
  32. Matthew K Horton: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA. ORCID
  33. Patrick Huck: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA. ORCID
  34. Georg Huhs: Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany.
  35. Jens Hummelshøj: Toyota Research Institute (TRI), Los Altos, California, 94022, USA.
  36. Ankit Kariryaa: Department of Computer Science, University of Copenhagen, Universitetsparken 1, 2100, Copenhagen, Denmark.
  37. Boris Kozinsky: John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, USA. ORCID
  38. 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, 1015, Lausanne, Switzerland.
  39. Mohan Liu: Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.
  40. 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, 1015, Lausanne, Switzerland. ORCID
  41. Andrew J Morris: School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom. ORCID
  42. Arash A Mostofi: Departments of Materials and Physics, and the Thomas Young Centre, Imperial College London, Exhibition Road, London, SW7 2AZ, United Kingdom. ORCID
  43. Kristin A Persson: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.
  44. Guido Petretto: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. ORCID
  45. Thomas Purcell: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  46. Francesco Ricci: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.
  47. Frisco Rose: Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.
  48. Matthias Scheffler: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany. ORCID
  49. Daniel Speckhard: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  50. 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, 1015, Lausanne, Switzerland. ORCID
  51. Antanas Vaitkus: Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.
  52. Pierre Villars: Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia.
  53. David Waroquiers: UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.
  54. Chris Wolverton: Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.
  55. Michael Wu: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.
  56. Xiaoyu Yang: Computer Network Information Center, Chinese Academy of Sciences, Beijing, China.
PMID: 34385453 DOI: 10.1038/s41597-021-00974-z

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.

References

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Grants

  1. 2016-04810/Vetenskapsrådet (Swedish Research Council)
  2. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  3. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  4. MICCoM/U.S. Department of Energy (DOE)
  5. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  6. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  7. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  8. DE-AC02-05-CH11231/U.S. Department of Energy (DOE)
  9. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  10. 689868/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  11. 689868/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  12. 824143/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  13. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  14. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  15. 824143/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  16. 760173/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  17. 654360/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  18. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  19. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  20. 824143/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  21. 760173/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  22. 824143/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  23. 760173/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  24. 824143/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  25. 760173/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  26. 689868/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  27. 951786/EC | Horizon 2020 Framework Programme (EU Framework Programme for Research and Innovation H2020)
  28. EP/L015552/1/RCUK | Engineering and Physical Sciences Research Council (EPSRC)
  29. EP/M022595/1/RCUK | Engineering and Physical Sciences Research Council (EPSRC)
  30. EP/T026642/1/RCUK | Engineering and Physical Sciences Research Council (EPSRC)
  31. CHiMaD/U.S. Department of Commerce (United States Department of Commerce)
  32. CHiMaD/U.S. Department of Commerce (United States Department of Commerce)
  33. CHiMaD/U.S. Department of Commerce (United States Department of Commerce)
  34. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  35. N00014-17-1-2876/U.S. Department of Defense (United States Department of Defense)
  36. N00014-17-1-2876/U.S. Department of Defense (United States Department of Defense)
  37. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  38. N00014-17-1-2876/U.S. Department of Defense (United States Department of Defense)
  39. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  40. N00014-17-1-2876/U.S. Department of Defense (United States Department of Defense)
  41. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  42. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  43. N00014-17-1-2090/U.S. Department of Defense (United States Department of Defense)
  44. N00014-17-1-2876/U.S. Department of Defense (United States Department of Defense)
  45. DMR-1921909/National Science Foundation (NSF)
  46. DMR-1921909/National Science Foundation (NSF)
  47. DMR-1921909/National Science Foundation (NSF)
  48. DMR-1921909/National Science Foundation (NSF)
  49. DMR-1921909/National Science Foundation (NSF)
  50. DMR-1921909/National Science Foundation (NSF)
  51. 51NF40-182892/Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)
  52. 51NF40-182892/Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)
  53. 51NF40-182892/Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)
  54. 51NF40-182892/Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)
  55. 51NF40-182892/Swiss National Science Foundation | National Center of Competence in Research Materials' Revolution: Computational Design and Discovery of Novel Materials (NCRR Materials' Revolution: Computational Design and Discovery of Novel Materials)
Journal Article Research Support, U.S. Gov't, Non-P.H.S. Research Support, Non-U.S. Gov't
Article has an altmetric score of 25

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