A foundation model for atomistic materials chemistry

Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, Xavier R. Advincula, Mark Asta, Matthew Avaylon, William J. Baldwin, Fabian Berger, Noam Bernstein, Arghya Bhowmik, Filippo Bigi, Samuel M. Blau, Vlad Cărare, Michele Ceriotti, Sanggyu Chong, James P. Darby, Sandip De, Flaviano Della Pia, Volker L. Deringer, Rokas Elijošius, Zakariya El-Machachi, Edvin Fako, Fabio Falcioni, Andrea C. Ferrari, John L. A. Gardner, Mikołaj J. Gawkowski, Annalena Genreith-Schriever, Janine George, Rhys E. A. Goodall, Jonas Grandel, Clare P. Grey, Petr Grigorev, Shuang Han, Will Handley, Hendrik H. Heenen, Kersti Hermansson, Cheuk Hin Ho, Stephan Hofmann, Christian Holm, Jad Jaafar, Konstantin S. Jakob, Hyunwook Jung, Venkat Kapil, Aaron D. Kaplan, Nima Karimitari, James R. Kermode, Panagiotis Kourtis, Namu Kroupa, Jolla Kullgren, Matthew C. Kuner, Domantas Kuryla, Guoda Liepuoniute, Chen Lin, Johannes T. Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J. Harry Moore, Aakash A. Naik, Samuel P. Niblett, Sam Walton Norwood, Niamh O’Neill, Christoph Ortner, Kristin A. Persson, Karsten Reuter, Andrew S. Rosen, Louise A. M. Rosset, Lars L. Schaaf, Christoph Schran, Benjamin X. Shi, Eric Sivonxay, Tamás K. Stenczel, Christopher Sutton, Viktor Svahn, Thomas D. Swinburne, Jules Tilly, Cas van der Oord, Santiago Vargas, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C. Witt, Thomas Wolf, Fabian Zills, Gábor Csányi

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DOI: 10.1063/5.0297006
Published: 2025-11-13
Container: The Journal of Chemical Physics
Publisher: AIP Publishing
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1063/5.0297006,
title = {A foundation model for atomistic materials chemistry},
author = {Ilyes Batatia and Philipp Benner and Yuan Chiang and Alin M. Elena and Dávid P. Kovács and Janosh Riebesell and Xavier R. Advincula and Mark Asta and Matthew Avaylon and William J. Baldwin and Fabian Berger and Noam Bernstein and Arghya Bhowmik and Filippo Bigi and Samuel M. Blau and Vlad Cărare and Michele Ceriotti and Sanggyu Chong and James P. Darby and Sandip De and Flaviano Della Pia and Volker L. Deringer and Rokas Elijošius and Zakariya El-Machachi and Edvin Fako and Fabio Falcioni and Andrea C. Ferrari and John L. A. Gardner and Mikołaj J. Gawkowski and Annalena Genreith-Schriever and Janine George and Rhys E. A. Goodall and Jonas Grandel and Clare P. Grey and Petr Grigorev and Shuang Han and Will Handley and Hendrik H. Heenen and Kersti Hermansson and Cheuk Hin Ho and Stephan Hofmann and Christian Holm and Jad Jaafar and Konstantin S. Jakob and Hyunwook Jung and Venkat Kapil and Aaron D. Kaplan and Nima Karimitari and James R. Kermode and Panagiotis Kourtis and Namu Kroupa and Jolla Kullgren and Matthew C. Kuner and Domantas Kuryla and Guoda Liepuoniute and Chen Lin and Johannes T. Margraf and Ioan-Bogdan Magdău and Angelos Michaelides and J. Harry Moore and Aakash A. Naik and Samuel P. Niblett and Sam Walton Norwood and Niamh O’Neill and Christoph Ortner and Kristin A. Persson and Karsten Reuter and Andrew S. Rosen and Louise A. M. Rosset and Lars L. Schaaf and Christoph Schran and Benjamin X. Shi and Eric Sivonxay and Tamás K. Stenczel and Christopher Sutton and Viktor Svahn and Thomas D. Swinburne and Jules Tilly and Cas van der Oord and Santiago Vargas and Eszter Varga-Umbrich and Tejs Vegge and Martin Vondrák and Yangshuai Wang and William C. Witt and Thomas Wolf and Fabian Zills and Gábor Csányi},
year = {2025},
journal = {The Journal of Chemical Physics},
doi = {10.1063/5.0297006},
url = {https://doi.org/10.1063/5.0297006}
}

RIS

TY  - JOUR
TI  - A foundation model for atomistic materials chemistry
AU  - Ilyes Batatia
AU  - Philipp Benner
AU  - Yuan Chiang
AU  - Alin M. Elena
AU  - Dávid P. Kovács
AU  - Janosh Riebesell
AU  - Xavier R. Advincula
AU  - Mark Asta
AU  - Matthew Avaylon
AU  - William J. Baldwin
AU  - Fabian Berger
AU  - Noam Bernstein
AU  - Arghya Bhowmik
AU  - Filippo Bigi
AU  - Samuel M. Blau
AU  - Vlad Cărare
AU  - Michele Ceriotti
AU  - Sanggyu Chong
AU  - James P. Darby
AU  - Sandip De
AU  - Flaviano Della Pia
AU  - Volker L. Deringer
AU  - Rokas Elijošius
AU  - Zakariya El-Machachi
AU  - Edvin Fako
AU  - Fabio Falcioni
AU  - Andrea C. Ferrari
AU  - John L. A. Gardner
AU  - Mikołaj J. Gawkowski
AU  - Annalena Genreith-Schriever
AU  - Janine George
AU  - Rhys E. A. Goodall
AU  - Jonas Grandel
AU  - Clare P. Grey
AU  - Petr Grigorev
AU  - Shuang Han
AU  - Will Handley
AU  - Hendrik H. Heenen
AU  - Kersti Hermansson
AU  - Cheuk Hin Ho
AU  - Stephan Hofmann
AU  - Christian Holm
AU  - Jad Jaafar
AU  - Konstantin S. Jakob
AU  - Hyunwook Jung
AU  - Venkat Kapil
AU  - Aaron D. Kaplan
AU  - Nima Karimitari
AU  - James R. Kermode
AU  - Panagiotis Kourtis
AU  - Namu Kroupa
AU  - Jolla Kullgren
AU  - Matthew C. Kuner
AU  - Domantas Kuryla
AU  - Guoda Liepuoniute
AU  - Chen Lin
AU  - Johannes T. Margraf
AU  - Ioan-Bogdan Magdău
AU  - Angelos Michaelides
AU  - J. Harry Moore
AU  - Aakash A. Naik
AU  - Samuel P. Niblett
AU  - Sam Walton Norwood
AU  - Niamh O’Neill
AU  - Christoph Ortner
AU  - Kristin A. Persson
AU  - Karsten Reuter
AU  - Andrew S. Rosen
AU  - Louise A. M. Rosset
AU  - Lars L. Schaaf
AU  - Christoph Schran
AU  - Benjamin X. Shi
AU  - Eric Sivonxay
AU  - Tamás K. Stenczel
AU  - Christopher Sutton
AU  - Viktor Svahn
AU  - Thomas D. Swinburne
AU  - Jules Tilly
AU  - Cas van der Oord
AU  - Santiago Vargas
AU  - Eszter Varga-Umbrich
AU  - Tejs Vegge
AU  - Martin Vondrák
AU  - Yangshuai Wang
AU  - William C. Witt
AU  - Thomas Wolf
AU  - Fabian Zills
AU  - Gábor Csányi
PY  - 2025
JO  - The Journal of Chemical Physics
DO  - 10.1063/5.0297006
UR  - https://doi.org/10.1063/5.0297006
ER  -

APA

Batatia, I., Benner, P., Chiang, Y., Elena, A. M., Kovács, D. P., Riebesell, J., Advincula, X. R., Asta, M., Avaylon, M., Baldwin, W. J., Berger, F., Bernstein, N., Bhowmik, A., Bigi, F., Blau, S. M., Cărare, V., Ceriotti, M., Chong, S., Darby, J. P., De, S., Pia, F. D., Deringer, V. L., Elijošius, R., El-Machachi, Z., Fako, E., Falcioni, F., Ferrari, A. C., Gardner, J. L. A., Gawkowski, M. J., Genreith-Schriever, A., George, J., Goodall, R. E. A., Grandel, J., Grey, C. P., Grigorev, P., Han, S., Handley, W., Heenen, H. H., Hermansson, K., Ho, C. H., Hofmann, S., Holm, C., Jaafar, J., Jakob, K. S., Jung, H., Kapil, V., Kaplan, A. D., Karimitari, N., Kermode, J. R., Kourtis, P., Kroupa, N., Kullgren, J., Kuner, M. C., Kuryla, D., Liepuoniute, G., Lin, C., Margraf, J. T., Magdău, I., Michaelides, A., Moore, J. H., Naik, A. A., Niblett, S. P., Norwood, S. W., O’Neill, N., Ortner, C., Persson, K. A., Reuter, K., Rosen, A. S., Rosset, L. A. M., Schaaf, L. L., Schran, C., Shi, B. X., Sivonxay, E., Stenczel, T. K., Sutton, C., Svahn, V., Swinburne, T. D., Tilly, J., Oord, C. V. D., Vargas, S., Varga-Umbrich, E., Vegge, T., Vondrák, M., Wang, Y., Witt, W. C., Wolf, T., Zills, F., & Csányi, G. (2025). A foundation model for atomistic materials chemistry. The Journal of Chemical Physics. https://doi.org/10.1063/5.0297006

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