A foundation model for atomistic materials chemistry
Abstract
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model—and its qualitative and at times quantitative accuracy—on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or “foundation” model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (88)
Ilyes Batatia
Philipp Benner
Federal Institute of Materials Research and Testing (BAM) 2 , Berlin,
Yuan Chiang
Department of Materials Science and Engineering, University of California 3 , Berkeley, California 94720,
Alin M. Elena
Scientific Computing Department, Science and Technology Facilities Council, Daresbury Laboratory 5 , Keckwick Lane, Daresbury WA4 4AD,
Dávid P. Kovács
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Janosh Riebesell
Materials Sciences Division, Lawrence Berkeley National Laboratory 4 , Berkeley, California 94720,
Xavier R. Advincula
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Mark Asta
Materials Sciences Division
Matthew Avaylon
Scientific Data Division
William J. Baldwin
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Fabian Berger
Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10117, Germany
Noam Bernstein
U.S. Naval Research Laboratory 9 , Washington, District of Columbia 20375,
Arghya Bhowmik
Department of Energy Conversion and Storage, Technical University of Denmark 10 , Anker Engelunds Vej 301, 2800 Kgs. Lyngby,
Filippo Bigi
Samuel M. Blau
Energy Technologies Area, Lawrence Berkeley National Laboratory 12 , Berkeley, California 94720,
Vlad Cărare
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Michele Ceriotti
Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne 1 , 1015 Lausanne,
Sanggyu Chong
Laboratory of Computational Science and Modeling, Institute of Materials, École Polytechnique Fédérale de Lausanne 1 , 1015 Lausanne,
James P. Darby
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Sandip De
BASF SE, Carl-Bosch-Straße 38, 67056 Ludwigshafen, Germany
Flaviano Della Pia
Yusuf Hamied Department of Chemistry, University of Cambridge 7 , Lensfield Road, Cambridge,
Volker L. Deringer
Inorganic Chemistry Laboratory, Department of Chemistry
Rokas Elijošius
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Zakariya El-Machachi
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford 14 , Oxford OX1 3QR,
Edvin Fako
Laboratory of Artificial Chemical Intelligence
Fabio Falcioni
InstaDeep 15 , London W2 1AY,
Andrea C. Ferrari
Cambridge Graphene Centre, University of Cambridge 16 , Cambridge CB3 0FA,
John L. A. Gardner
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford 14 , Oxford OX1 3QR,
Mikołaj J. Gawkowski
Department of Physics and Astronomy, University College London 17 , London WC1E 6BT,
Annalena Genreith-Schriever
Yusuf Hamied Department of Chemistry, University of Cambridge 7 , Lensfield Road, Cambridge,
Janine George
Materials Chemistry Department, Federal Institute for Materials Research and Testing (BAM), Unter den Eichen 87, Berlin 12205, Germany
Rhys E. A. Goodall
Chemix, Inc. 19 , Sunnyvale, California 94085,
Jonas Grandel
Federal Institute of Materials Research and Testing (BAM) 2 , Berlin,
Clare P. Grey
Yusuf Hamied Department of Chemistry
Petr Grigorev
Aix-Marseille Université, CNRS, CINaM UMR 7325, Campus de Luminy 20 , 13288 Marseille,
Shuang Han
BASF SE, Carl-Bosch-Straße 38, 67056 Ludwigshafen, Germany
Will Handley
Cavendish Laboratory, University of Cambridge 6 , J. J. Thomson Ave., Cambridge,
Hendrik H. Heenen
Fritz-Haber-Institute of the Max-Planck-Society 23 , Berlin,
Kersti Hermansson
Department of Chemistry-Ångström
Cheuk Hin Ho
Mathematics Department, University of British Columbia 25 , 1984 Mathematics Rd., Vancouver, British Columbia V6T 1Z2,
Stephan Hofmann
Christian Holm
Institute for Computational Physics, University of Stuttgart , D-70569 Stuttgart,
Jad Jaafar
Department of Engineering
Konstantin S. Jakob
Fritz-Haber-Institute of the Max-Planck-Society 23 , Berlin,
Hyunwook Jung
Fritz-Haber-Institute of the Max-Planck-Society 23 , Berlin,
Venkat Kapil
Aaron D. Kaplan
Materials Sciences Division, Lawrence Berkeley National Laboratory 4 , Berkeley, California 94720,
Nima Karimitari
Department of Chemistry and Biochemistry, University of South Carolina 27 , Columbia, South Carolina 29208,
James R. Kermode
Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick 28 , Coventry CV4 7AL,
Panagiotis Kourtis
School of Natural and Environmental Science, Newcastle University 29 , Newcastle upon Tyne NE1 7RU,
Namu Kroupa
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Jolla Kullgren
Department of Chemistry-Ångström, Structural Chemistry Division, Uppsala University 2 , Lägerhyddsvägen 1, Uppsala 751 20,
Matthew C. Kuner
Department of Materials Science and Engineering, University of California 3 , Berkeley, California 94720,
Domantas Kuryla
Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Lensfield Road, Cambridge,
Guoda Liepuoniute
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Chen Lin
School of Pharmaceutical Sciences
Johannes T. Margraf
University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany and Fritz-Haber-Institut der Max-Planck-Gesellschaft 2 , Berlin,
Ioan-Bogdan Magdău
School of Natural and Environmental Sciences
Angelos Michaelides
J. Harry Moore
Engineering Laboratory
Aakash A. Naik
Federal Institute of Materials Research and Testing (BAM) 2 , Berlin,
Samuel P. Niblett
Yusuf Hamied Department of Chemistry, University of Cambridge 7 , Lensfield Road, Cambridge,
Sam Walton Norwood
Department of Energy Conversion and Storage, Technical University of Denmark 10 , Anker Engelunds Vej 301, 2800 Kgs. Lyngby,
Niamh O’Neill
Cavendish Laboratory, University of Cambridge 6 , J. J. Thomson Ave., Cambridge,
Christoph Ortner
Mathematics Department, University of British Columbia 25 , 1984 Mathematics Rd., Vancouver, British Columbia V6T 1Z2,
Kristin A. Persson
Karsten Reuter
Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Andrew S. Rosen
Department of Chemical and Biological Engineering
Louise A. M. Rosset
Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford 14 , Oxford OX1 3QR,
Lars L. Schaaf
Cavendish Laboratory, Department of Physics, University of Cambridge 2 , Cambridge CB3 0HE,
Christoph Schran
Benjamin X. Shi
Yusuf Hamied Department of Chemistry, University of Cambridge 7 , Lensfield Road, Cambridge,
Eric Sivonxay
Energy Technologies Area, Lawrence Berkeley National Laboratory 12 , Berkeley, California 94720,
Tamás K. Stenczel
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Christopher Sutton
Department of Chemistry and Biochemistry, University of South Carolina 27 , Columbia, South Carolina 29208,
Viktor Svahn
Department of Chemistry–Ångström, Uppsala University 24 , Box 538, S-751 21 Uppsala,
Thomas D. Swinburne
Aix-Marseille Université, CNRS, CINaM UMR 7325, Campus de Luminy 20 , 13288 Marseille,
Jules Tilly
InstaDeep 15 , London W2 1AY,
Cas van der Oord
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Santiago Vargas
Department of Chemistry and Biochemistry, University of California – Los Angeles 35 , 607 Charles E. Young Drive East, Los Angeles, California 90095,
Eszter Varga-Umbrich
Engineering Laboratory, University of Cambridge 1 , Trumpington St. and JJ Thomson Ave., Cambridge,
Tejs Vegge
Department of Energy Conversion and Storage, Technical University of Denmark 10 , Anker Engelunds Vej 301, 2800 Kgs. Lyngby,
Martin Vondrák
Fritz-Haber-Institute of the Max-Planck-Society 23 , Berlin,
Yangshuai Wang
Mathematics Department, University of British Columbia 25 , 1984 Mathematics Rd., Vancouver, British Columbia V6T 1Z2,
William C. Witt
Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, U.K.
Thomas Wolf
Linac Coherent Light Source, SLAC National Accelerator Laboratory 5 , 2575 Sand Hill Road, Menlo Park, California 94025,
Fabian Zills
Institute for Computational Physics, University of Stuttgart 26 , 70569 Stuttgart,
Gábor Csányi