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

Johan Bergsma; Andrius Merkys; Casper Andersen; Oskar B. Andersson; Daniel Beltrán; Evgeny Blokhin; Tara M. Boland; Rubén Castañeda Balderas; Kamal Choudhary; Alberto Díaz Díaz; Rodrigo Domínguez García; Hagen Eckert; Kristjan Eimre; María Elena Fuentes Montero; Adam M. Krajewski; Jens Jørgen Mortensen; José Manuel Nápoles Duarte; Jacob Pietryga; Ji Qi; Felipe de Jesús Trejo Carrillo; Antanas Vaitkus; Jusong Yu; Adam Zettel; Pedro Baptista de Castro; Johan Martin Carlsson; Tiago F. T. Cerqueira; Simon Divilov; Hamidreza Hajiyani; Felix Hanke; Kevin Jose; Corey Oses; Janosh Riebesell; Jonathan Schmidt; Donald Winston; Christen Xie; Xiaoyu Yang; Sara Bonella; Silvana Botti; Stefano Curtarolo; Claudia Draxl; Luis E. E Fuentes-Cobas; Adam Hospital; Zi-Kui Liu; Miguel A. L. Marques; Nicola Marzari; Andrew James Morris; Shyue Ping Ong; Modesto Orozco; Kristin A. Persson; Kristian Sommer Thygesen; Chris M Wolverton; Markus Scheidgen; Cormac Toher; Gareth Conduit; Giovanni Pizzi; Saulius Gražulis; Gian-Marco Rignanese; Rickard Armiento; Matthew L Evans

doi:10.1039/D4DD00039K

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

Johan Bergsma, Andrius Merkys, Casper Andersen, Oskar B. Andersson, Daniel Beltrán, Evgeny Blokhin, Tara M. Boland, Rubén Castañeda Balderas, Kamal Choudhary, Alberto Díaz Díaz, Rodrigo Domínguez García, Hagen Eckert, Kristjan Eimre, María Elena Fuentes Montero, Adam M. Krajewski, Jens Jørgen Mortensen, José Manuel Nápoles Duarte, Jacob Pietryga, Ji Qi, Felipe de Jesús Trejo CarrilloAntanas Vaitkus, Jusong Yu, Adam Zettel, Pedro Baptista de Castro, Johan Martin Carlsson, Tiago F. T. Cerqueira, Simon Divilov, Hamidreza Hajiyani, Felix Hanke, Kevin Jose, Corey Oses, Janosh Riebesell, Jonathan Schmidt, Donald Winston, Christen Xie, Xiaoyu Yang, Sara Bonella, Silvana Botti, Stefano Curtarolo, Claudia Draxl, Luis E. E Fuentes-Cobas, Adam Hospital, Zi-Kui Liu, Miguel A. L. Marques, Nicola Marzari, Andrew James Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian Sommer Thygesen, Chris M Wolverton, Markus Scheidgen, Cormac Toher, Gareth Conduit, Giovanni Pizzi, Saulius Gražulis, Gian-Marco Rignanese, Rickard Armiento, Matthew L Evans

Metallurgy and Materials

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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 upcoming 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.

Original language	English
Journal	Digital Discovery
Early online date	18 Apr 2024
DOIs	https://doi.org/10.1039/D4DD00039K
Publication status	E-pub ahead of print - 18 Apr 2024

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10.1039/D4DD00039KLicence: Creative Commons: Attribution (CC BY)

EvansM2024DevelopmentsAccepted author manuscript, 2.07 MBLicence: Creative Commons: Attribution (CC BY)

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Bergsma, J., Merkys, A., Andersen, C., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Balderas, R. C., Choudhary, K., Díaz, A. D., García, R. D., Eckert, H., Eimre, K., Montero, M. E. F., Krajewski, A. M., Mortensen, J. J., Duarte, J. M. N., Pietryga, J., Qi, J., ... Evans, M. L. (2024). Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery. Advance online publication. https://doi.org/10.1039/D4DD00039K

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

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 upcoming 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.",

author = "Johan Bergsma and Andrius Merkys and Casper Andersen and Andersson, {Oskar B.} and Daniel Beltr{\'a}n and Evgeny Blokhin and Boland, {Tara M.} and Balderas, {Rub{\'e}n Casta{\~n}eda} and Kamal Choudhary and D{\'i}az, {Alberto D{\'i}az} and Garc{\'i}a, {Rodrigo Dom{\'i}nguez} and Hagen Eckert and Kristjan Eimre and Montero, {Mar{\'i}a Elena Fuentes} and Krajewski, {Adam M.} and Mortensen, {Jens J{\o}rgen} and Duarte, {Jos{\'e} Manuel N{\'a}poles} and Jacob Pietryga and Ji Qi and Carrillo, {Felipe de Jes{\'u}s Trejo} and Antanas Vaitkus and Jusong Yu and Adam Zettel and Castro, {Pedro Baptista de} and Carlsson, {Johan Martin} and Cerqueira, {Tiago F. T.} and Simon Divilov and Hamidreza Hajiyani and Felix Hanke and Kevin Jose and Corey Oses and Janosh Riebesell and Jonathan Schmidt and Donald Winston and Christen Xie and Xiaoyu Yang and Sara Bonella and Silvana Botti and Stefano Curtarolo and Claudia Draxl and Fuentes-Cobas, {Luis E. E} and Adam Hospital and Zi-Kui Liu and Marques, {Miguel A. L.} and Nicola Marzari and Morris, {Andrew James} and Ong, {Shyue Ping} and Modesto Orozco and Persson, {Kristin A.} and Thygesen, {Kristian Sommer} and Wolverton, {Chris M} and Markus Scheidgen and Cormac Toher and Gareth Conduit and Giovanni Pizzi and Saulius Gra{\v z}ulis and Gian-Marco Rignanese and Rickard Armiento and Evans, {Matthew L}",

year = "2024",

month = apr,

day = "18",

doi = "10.1039/D4DD00039K",

language = "English",

journal = "Digital Discovery",

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Bergsma, J, Merkys, A, Andersen, C, Andersson, OB, Beltrán, D, Blokhin, E, Boland, TM, Balderas, RC, Choudhary, K, Díaz, AD, García, RD, Eckert, H, Eimre, K, Montero, MEF, Krajewski, AM, Mortensen, JJ, Duarte, JMN, Pietryga, J, Qi, J, Carrillo, FDJT, Vaitkus, A, Yu, J, Zettel, A, Castro, PBD, Carlsson, JM, Cerqueira, TFT, Divilov, S, Hajiyani, H, Hanke, F, Jose, K, Oses, C, Riebesell, J, Schmidt, J, Winston, D, Xie, C, Yang, X, Bonella, S, Botti, S, Curtarolo, S, Draxl, C, Fuentes-Cobas, LEE, Hospital, A, Liu, Z-K, Marques, MAL, Marzari, N, Morris, AJ, Ong, SP, Orozco, M, Persson, KA, Thygesen, KS, Wolverton, CM, Scheidgen, M, Toher, C, Conduit, G, Pizzi, G, Gražulis, S, Rignanese, G-M, Armiento, R & Evans, ML 2024, 'Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange', Digital Discovery. https://doi.org/10.1039/D4DD00039K

TY - JOUR

T1 - Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

AU - Bergsma, Johan

AU - Merkys, Andrius

AU - Andersen, Casper

AU - Andersson, Oskar B.

AU - Beltrán, Daniel

AU - Blokhin, Evgeny

AU - Boland, Tara M.

AU - Balderas, Rubén Castañeda

AU - Choudhary, Kamal

AU - Díaz, Alberto Díaz

AU - García, Rodrigo Domínguez

AU - Eckert, Hagen

AU - Eimre, Kristjan

AU - Montero, María Elena Fuentes

AU - Krajewski, Adam M.

AU - Mortensen, Jens Jørgen

AU - Duarte, José Manuel Nápoles

AU - Pietryga, Jacob

AU - Qi, Ji

AU - Carrillo, Felipe de Jesús Trejo

AU - Vaitkus, Antanas

AU - Yu, Jusong

AU - Zettel, Adam

AU - Castro, Pedro Baptista de

AU - Carlsson, Johan Martin

AU - Cerqueira, Tiago F. T.

AU - Divilov, Simon

AU - Hajiyani, Hamidreza

AU - Hanke, Felix

AU - Jose, Kevin

AU - Oses, Corey

AU - Riebesell, Janosh

AU - Schmidt, Jonathan

AU - Winston, Donald

AU - Xie, Christen

AU - Yang, Xiaoyu

AU - Bonella, Sara

AU - Botti, Silvana

AU - Curtarolo, Stefano

AU - Draxl, Claudia

AU - Fuentes-Cobas, Luis E. E

AU - Hospital, Adam

AU - Liu, Zi-Kui

AU - Marques, Miguel A. L.

AU - Marzari, Nicola

AU - Morris, Andrew James

AU - Ong, Shyue Ping

AU - Orozco, Modesto

AU - Persson, Kristin A.

AU - Thygesen, Kristian Sommer

AU - Wolverton, Chris M

AU - Scheidgen, Markus

AU - Toher, Cormac

AU - Conduit, Gareth

AU - Pizzi, Giovanni

AU - Gražulis, Saulius

AU - Rignanese, Gian-Marco

AU - Armiento, Rickard

AU - Evans, Matthew L

PY - 2024/4/18

Y1 - 2024/4/18

N2 - 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 upcoming 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.

AB - 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 upcoming 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.

U2 - 10.1039/D4DD00039K

DO - 10.1039/D4DD00039K

M3 - Article

JO - Digital Discovery

JF - Digital Discovery

ER -

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

Abstract

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