Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

^a UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium
E-mail: gian-marco.rignanese@uclouvain.be

^b Matgenix SRL, 185 Rue Armand Bury, 6534 Gozée, Belgium

^c Centre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne, Avenue de Forel 3, 1015 Lausanne, Switzerland

^d Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio av. 7, LT-10257 Vilnius, Lithuania

^e SINTEF, P.O. Box 4760 Torgarden, NO-7465 Trondheim, Norway

^f Materials Design and Informatics Unit, Department of Physics, Chemistry and Biology, Linköping University, Sweden
E-mail: rickard.armiento@liu.se

^g Institute for Research in Biomedicine (IRB Barcelona), Baldiri i Reixac 10-12, 08028 Barcelona, Spain

^h Tilde Materials Informatics, Straßmannstraße 25, Berlin, Germany

ⁱ Materials Platform for Data Science, Sepapaja 6, Tallinn, Estonia

^j Computational Atomic-Scale Materials Design, Technical University of Denmark, Kgs. Lyngby, Denmark

^k Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih., Mexico

^l Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, USA

^m Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA

ⁿ Center for Extreme Materials, Duke University, Durham, NC 27708, USA

^o 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

^p Universidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas, 31125 Chihuahua, Mexico

^q Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA

^r Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA

^s Department of NanoEngineering, University of California, San Diego, 9500 Gilman Drive, La Jolla, California, USA

^t National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, Japan

^u Dassault Systèmes Germany GmbH, Am Kabellager 11-13, 51063 Cologne, Germany

^v CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

^w Dassault Systèmes, 22 Science Park, UK

^x Theory of Condensed Matter, Cavendish Laboratory, Cambridge, UK

^y Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA

^z Lawrence Berkeley National Lab, Berkeley, CA, USA

^aa Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland

^ab Polyneme LLC, New York, NY 10038, USA

^ac Computer Network Information Center, Chinese Academy of Sciences, Beijing, China

^ad University of Chinese Academy of Sciences, Beijing, China

^ae Beijing MaiGao MatCloud Technology Co. Ltd, Beijing, China

^af Research Center Future Energy Materials and Systems of the University Alliance Ruhr and Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, Universitätsstraße 150, D-44801 Bochum, Germany

^ag Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489 Berlin, Germany

^ah Laboratory for Materials Simulations (LMS), Paul Scherrer Institute (PSI), 5232 Villigen PSI, Switzerland

^ai School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK

^aj Department of Materials Science and Engineering, UC Berkeley, Hearst Mining Memorial Building, Berkeley, 94720 CA, USA

^ak Department of Materials Science and Engineering and Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, TX 75080, USA

^al Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225 Vilnius, Lithuania

^am School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, China

^an Intellegens Ltd, French's Rd, Cambridge, UK

Abstract

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development.

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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange†

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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

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