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

Matthew L. Evans; Johan Bergsma; Andrius Merkys; Casper W. 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 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 Edmundo Fuentes Cobas; Adam Hospital; Zi Kui Liu; Miguel A.L. Marques; Nicola Marzari; Andrew J. Morris; Shyue Ping Ong; Modesto Orozco; Kristin A. Persson; Kristian S. Thygesen; Chris Wolverton; Markus Scheidgen; Cormac Toher; Gareth J. Conduit; Giovanni Pizzi; Saulius Gražulis; Gian Marco Rignanese; Rickard Armiento

doi:10.1039/d4dd00039k

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

Matthew L. Evans
, Johan Bergsma
, Andrius Merkys
, Casper W. 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 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 Edmundo Fuentes Cobas, Adam Hospital, Zi Kui Liu, Miguel A.L. Marques, Nicola Marzari, Andrew J. Morris, Shyue Ping Ong, Modesto Orozco, Kristin A. Persson, Kristian S. Thygesen, Chris Wolverton, Markus Scheidgen, Cormac Toher, Gareth J. Conduit, Giovanni Pizzi, Saulius Gražulis, Gian Marco Rignanese^*, Rickard Armiento^*

^*Corresponding author for this work

Université catholique de Louvain
Swiss Federal Institute of Technology Lausanne
Vilnius University
SINTEF
Linköping University
Institute for Research in Biomedicine
Centro de Investigacion en Materiales Avanzados
National Institute of Standards and Technology
Duke University
Universidad Autónoma de Chihuahua
Pennsylvania State University
Northwestern University
University of California at San Diego
National Institute for Materials Science Tsukuba
Dassault Systemes
University of Coimbra
University of Cambridge
Johns Hopkins University
Swiss Federal Institute of Technology Zurich
University of Chinese Academy of Sciences
Ruhr University Bochum
Humboldt University of Berlin
Paul Scherrer Institute
University of Birmingham
Lawrence Berkeley National Laboratory

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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 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
Volume	3
Issue number	8
Pages (from-to)	1509-1533
ISSN	2635-098x
DOIs	https://doi.org/10.1039/d4dd00039k
Publication status	Published - 2024

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Evans, M. L., Bergsma, J., Merkys, A., Andersen, C. W., Andersson, O. B., Beltrán, D., Blokhin, E., Boland, T. M., Castañeda Balderas, R., Choudhary, K., Díaz Díaz, A., Domínguez García, R., Eckert, H., Eimre, K., Fuentes Montero, M. E., Krajewski, A. M., Mortensen, J. J., Nápoles Duarte, J. M., Pietryga, J., ... Armiento, R. (2024). Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3(8), 1509-1533. https://doi.org/10.1039/d4dd00039k

@article{224ba02642284d33847c31c971cdb512,

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 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 = "Evans, \{Matthew L.\} and Johan Bergsma and Andrius Merkys and Andersen, \{Casper W.\} and Andersson, \{Oskar B.\} and Daniel Beltr{\'a}n and Evgeny Blokhin and Boland, \{Tara M.\} and \{Casta{\~n}eda Balderas\}, Rub{\'e}n and Kamal Choudhary and \{D{\'i}az D{\'i}az\}, Alberto and \{Dom{\'i}nguez Garc{\'i}a\}, Rodrigo and Hagen Eckert and Kristjan Eimre and \{Fuentes Montero\}, \{Mar{\'i}a Elena\} and Krajewski, \{Adam M.\} and Mortensen, \{Jens J{\o}rgen\} and \{N{\'a}poles Duarte\}, \{Jos{\'e} Manuel\} and Jacob Pietryga and Ji Qi and \{Trejo Carrillo\}, \{Felipe de Jes{\'u}s\} and Antanas Vaitkus and Jusong Yu and Adam Zettel and \{de Castro\}, \{Pedro Baptista\} and Johan Carlsson 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 Edmundo\} and Adam Hospital and Liu, \{Zi Kui\} and Marques, \{Miguel A.L.\} and Nicola Marzari and Morris, \{Andrew J.\} and Ong, \{Shyue Ping\} and Modesto Orozco and Persson, \{Kristin A.\} and Thygesen, \{Kristian S.\} and Chris Wolverton and Markus Scheidgen and Cormac Toher and Conduit, \{Gareth J.\} and Giovanni Pizzi and Saulius Gra{\v z}ulis and Rignanese, \{Gian Marco\} and Rickard Armiento",

note = "Publisher Copyright: {\textcopyright} 2024 RSC.",

year = "2024",

doi = "10.1039/d4dd00039k",

language = "English",

volume = "3",

pages = "1509--1533",

journal = "Digital Discovery",

issn = "2635-098x",

publisher = "Royal Society of Chemistry",

number = "8",

}

Evans, ML, Bergsma, J, Merkys, A, Andersen, CW, Andersson, OB, Beltrán, D, Blokhin, E, Boland, TM, Castañeda Balderas, R, Choudhary, K, Díaz Díaz, A, Domínguez García, R, Eckert, H, Eimre, K, Fuentes Montero, ME, Krajewski, AM, Mortensen, JJ, Nápoles Duarte, JM, Pietryga, J, Qi, J, Trejo Carrillo, FDJ, Vaitkus, A, Yu, J, Zettel, A, de Castro, PB, Carlsson, J, 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, LE, Hospital, A, Liu, ZK, Marques, MAL, Marzari, N, Morris, AJ, Ong, SP, Orozco, M, Persson, KA, Thygesen, KS, Wolverton, C, Scheidgen, M, Toher, C, Conduit, GJ, Pizzi, G, Gražulis, S, Rignanese, GM & Armiento, R 2024, 'Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange', Digital Discovery, vol. 3, no. 8, pp. 1509-1533. https://doi.org/10.1039/d4dd00039k

TY - JOUR

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

AU - Evans, Matthew L.

AU - Bergsma, Johan

AU - Merkys, Andrius

AU - Andersen, Casper W.

AU - Andersson, Oskar B.

AU - Beltrán, Daniel

AU - Blokhin, Evgeny

AU - Boland, Tara M.

AU - Castañeda Balderas, Rubén

AU - Choudhary, Kamal

AU - Díaz Díaz, Alberto

AU - Domínguez García, Rodrigo

AU - Eckert, Hagen

AU - Eimre, Kristjan

AU - Fuentes Montero, María Elena

AU - Krajewski, Adam M.

AU - Mortensen, Jens Jørgen

AU - Nápoles Duarte, José Manuel

AU - Pietryga, Jacob

AU - Qi, Ji

AU - Trejo Carrillo, Felipe de Jesús

AU - Vaitkus, Antanas

AU - Yu, Jusong

AU - Zettel, Adam

AU - de Castro, Pedro Baptista

AU - Carlsson, Johan

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 Edmundo

AU - Hospital, Adam

AU - Liu, Zi Kui

AU - Marques, Miguel A.L.

AU - Marzari, Nicola

AU - Morris, Andrew J.

AU - Ong, Shyue Ping

AU - Orozco, Modesto

AU - Persson, Kristin A.

AU - Thygesen, Kristian S.

AU - Wolverton, Chris

AU - Scheidgen, Markus

AU - Toher, Cormac

AU - Conduit, Gareth J.

AU - Pizzi, Giovanni

AU - Gražulis, Saulius

AU - Rignanese, Gian Marco

AU - Armiento, Rickard

PY - 2024

Y1 - 2024

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 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 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 - Journal article

C2 - 39118978

AN - SCOPUS:85195098869

SN - 2635-098x

VL - 3

SP - 1509

EP - 1533

JO - Digital Discovery

JF - Digital Discovery

IS - 8

ER -

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

Abstract

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