ArticleDigital discovery2024
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.
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Article in Digital discovery, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12citing papers in PubMed
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Who cites it
12 citing papers in PubMed.
- Journal research data policies in materials science.Digital discovery · 2026Review
- Universal graph-based identifiers of chemical structures for linking large material databases.Nature communications · 2026Article
- Article
- MC3D: the Materials Cloud computational database of experimentally known stoichiometric inorganics.Digital discovery · 2026Article
- CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning.Nature communications · 2026Article
- Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis.ACS catalysis · 2026Review
- DynaRepo: the repository of macromolecular conformational dynamics.Nucleic acids research · 2026Article
- Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app.npj computational materials · 2026Article
- A python workflow definition for computational materials design.Digital discovery · 2025Article
- Semantic Resources for Managing Knowledge in Battery Research.ChemSusChem · 2025Article
- Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.Chemical Society reviews · 2025Review
- Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning.Materials futures · 2024Article
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Authors and funding
59 authors.
Matthew L EvansUCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN) Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium gian-marco.rignanese@uclouvain.be.ORCID https://orcid.org/0000-0002-1182-9098
Johan BergsmaCentre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne Avenue de Forel 3 1015 Lausanne Switzerland.ORCID https://orcid.org/0000-0003-3072-3798
Andrius MerkysInstitute of Biotechnology, Life Sciences Center, Vilnius University Saulėtekio av. 7 LT-10257 Vilnius Lithuania.ORCID https://orcid.org/0000-0002-7731-6236
Casper W AndersenSINTEF P.O. Box 4760 Torgarden NO-7465 Trondheim Norway.ORCID https://orcid.org/0000-0002-2547-155X
Oskar B AnderssonMaterials Design and Informatics Unit, Department of Physics, Chemistry and Biology, Linköping University Sweden rickard.armiento@liu.se.ORCID https://orcid.org/0009-0003-6158-1857
Daniel BeltránInstitute for Research in Biomedicine (IRB Barcelona) Baldiri i Reixac 10-12 08028 Barcelona Spain.
Evgeny BlokhinTilde Materials Informatics Straßmannstraße 25 10249 Berlin Germany.ORCID https://orcid.org/0000-0002-5333-3947
Tara M BolandComputational Atomic-Scale Materials Design, Technical University of Denmark Kgs. Lyngby Denmark.ORCID https://orcid.org/0000-0002-2587-5677
Rubén Castañeda BalderasCentro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.ORCID https://orcid.org/0000-0002-0040-6321
Kamal ChoudharyMaterial Measurement Laboratory, National Institute of Standards and Technology Gaithersburg MD 20899 USA.ORCID https://orcid.org/0000-0001-9737-8074
Alberto Díaz DíazCentro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.ORCID https://orcid.org/0000-0002-4873-7947
Rodrigo Domínguez GarcíaCentro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.ORCID https://orcid.org/0000-0002-6805-705X
Hagen EckertDepartment of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.ORCID https://orcid.org/0000-0003-4771-1435
Kristjan EimreTheory 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 https://orcid.org/0000-0002-3444-3286
María Elena Fuentes MonteroUniversidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas 31125 Chihuahua Mexico.ORCID https://orcid.org/0000-0002-3388-8224
Adam M KrajewskiDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park PA 16802 USA.ORCID https://orcid.org/0000-0002-2266-0099
Jens Jørgen MortensenComputational Atomic-Scale Materials Design, Technical University of Denmark Kgs. Lyngby Denmark.ORCID https://orcid.org/0000-0001-5090-6706
José Manuel Nápoles DuarteUniversidad Autónoma de Chihuahua, Facultad de Ciencias Quimicas 31125 Chihuahua Mexico.ORCID https://orcid.org/0000-0001-6823-4733
Jacob PietrygaDepartment of Materials Science and Engineering, Northwestern University Evanston IL 60208 USA.ORCID https://orcid.org/0009-0009-6649-3665
Ji QiDepartment of NanoEngineering, University of California, San Diego 9500 Gilman Drive, La Jolla California 92093-0448 USA.
Felipe de Jesús Trejo CarrilloCentro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.ORCID https://orcid.org/0009-0005-1973-4615
Antanas VaitkusInstitute of Biotechnology, Life Sciences Center, Vilnius University Saulėtekio av. 7 LT-10257 Vilnius Lithuania.ORCID https://orcid.org/0000-0002-5944-1391
Jusong YuTheory 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.
Adam ZettelDepartment of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.ORCID https://orcid.org/0000-0003-1645-9476
Pedro Baptista de CastroNational Institute for Materials Science 1-2-1 Sengen Tsukuba Ibaraki 305-0047 Japan.ORCID https://orcid.org/0000-0001-8673-2840
Johan CarlssonDassault Systèmes Germany GmbH Am Kabellager 11-13 51063 Cologne Germany.ORCID https://orcid.org/0000-0002-1596-0923
Tiago F T CerqueiraCFisUC, Department of Physics, University of Coimbra Rua Larga 3004-516 Coimbra Portugal.ORCID https://orcid.org/0000-0002-4147-8129
Simon DivilovDepartment of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.ORCID https://orcid.org/0000-0002-4185-6150
Hamidreza HajiyaniDassault Systèmes Germany GmbH Am Kabellager 11-13 51063 Cologne Germany.
Felix HankeDassault Systèmes 22 Science Park CB4 0FJ UK.ORCID https://orcid.org/0000-0002-4155-5980
Kevin JoseTheory of Condensed Matter, Cavendish Laboratory Cambridge UK.
Corey OsesDepartment of Materials Science and Engineering, Johns Hopkins University Baltimore MD 21218 USA.ORCID https://orcid.org/0000-0002-3790-1377
Janosh RiebesellTheory of Condensed Matter, Cavendish Laboratory Cambridge UK.ORCID https://orcid.org/0000-0001-5233-3462
Jonathan SchmidtMaterials Theory, ETH Zürich Wolfgang-Pauli-Strasse 27 8093 Zurich Switzerland.ORCID https://orcid.org/0000-0001-5685-6404
Donald WinstonPolyneme LLC New York NY 10038 USA.ORCID https://orcid.org/0000-0002-8424-0604
Christen XieDepartment of NanoEngineering, University of California, San Diego 9500 Gilman Drive, La Jolla California 92093-0448 USA.
Xiaoyu YangComputer Network Information Center, Chinese Academy of Sciences Beijing 100083 China.ORCID https://orcid.org/0000-0002-6710-2007
Sara BonellaCentre Européen de Calcul Atomique et Moléculaire (CECAM), École Polytechnique Fédérale de Lausanne Avenue de Forel 3 1015 Lausanne Switzerland.ORCID https://orcid.org/0000-0003-4131-2513
Silvana BottiResearch 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.ORCID https://orcid.org/0000-0002-4920-2370
Stefano CurtaroloDepartment of Mechanical Engineering and Materials Science, Duke University Durham NC 27708 USA.ORCID https://orcid.org/0000-0003-0570-8238
Claudia DraxlHumboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof 12489 Berlin Germany.ORCID https://orcid.org/0000-0003-3523-6657
Luis Edmundo Fuentes CobasCentro de Investigación en Materiales Avanzados, S.C. (CIMAV) Av. Miguel de Cervantes 120, Complejo Industrial Chihuahua 31136 Chihuahua Chih. Mexico.ORCID https://orcid.org/0000-0001-6063-3967
Adam HospitalInstitute for Research in Biomedicine (IRB Barcelona) Baldiri i Reixac 10-12 08028 Barcelona Spain.ORCID https://orcid.org/0000-0002-8291-8071
Zi-Kui LiuDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park PA 16802 USA.ORCID https://orcid.org/0000-0003-3346-3696
Miguel A L MarquesResearch 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.ORCID https://orcid.org/0000-0003-0170-8222
Nicola MarzariTheory 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 https://orcid.org/0000-0002-9764-0199
Andrew J MorrisSchool of Metallurgy and Materials, University of Birmingham Edgbaston Birmingham B15 2TT UK.ORCID https://orcid.org/0000-0001-7453-5698
Shyue Ping OngDepartment of NanoEngineering, University of California, San Diego 9500 Gilman Drive, La Jolla California 92093-0448 USA.ORCID https://orcid.org/0000-0001-5726-2587
Modesto OrozcoInstitute for Research in Biomedicine (IRB Barcelona) Baldiri i Reixac 10-12 08028 Barcelona Spain.ORCID https://orcid.org/0000-0002-8608-3278
Kristin A PerssonLawrence Berkeley National Lab Berkeley CA USA.ORCID https://orcid.org/0000-0003-2495-5509
Kristian S ThygesenComputational Atomic-Scale Materials Design, Technical University of Denmark Kgs. Lyngby Denmark.ORCID https://orcid.org/0000-0001-5197-214X
Chris WolvertonDepartment of Materials Science and Engineering, Northwestern University Evanston IL 60208 USA.ORCID https://orcid.org/0000-0003-2248-474X
Markus ScheidgenHumboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof 12489 Berlin Germany.ORCID https://orcid.org/0000-0002-8038-2277
Cormac ToherCenter for Extreme Materials, Duke University Durham NC 27708 USA.ORCID https://orcid.org/0000-0001-7073-8690
Gareth J ConduitTheory of Condensed Matter, Cavendish Laboratory Cambridge UK.ORCID https://orcid.org/0000-0003-3807-6361
Giovanni PizziTheory 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 https://orcid.org/0000-0002-3583-4377
Saulius GražulisInstitute of Biotechnology, Life Sciences Center, Vilnius University Saulėtekio av. 7 LT-10257 Vilnius Lithuania.ORCID https://orcid.org/0000-0002-7928-5218
Gian-Marco RignaneseUCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN) Chemin des Étoiles 8, Louvain-la-Neuve 1348 Belgium gian-marco.rignanese@uclouvain.be.ORCID https://orcid.org/0000-0002-1422-1205
Rickard ArmientoMaterials Design and Informatics Unit, Department of Physics, Chemistry and Biology, Linköping University Sweden rickard.armiento@liu.se.ORCID https://orcid.org/0000-0002-5571-0814
Funding
No grant is acknowledged in the PubMed record.
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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