64782 2025 eng 1 89 18 163 article AIP Publishing 1 -- -- -- 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. The Journal of Chemical Physics 0021-9606 10.1063/5.0297006 urn:nbn:de:kobv:b43-647829 true journal-article crossref PersonAuthorFirstName_1,PersonAuthorLastName_1,PersonAuthorIdentifierOrcid_1,PersonAuthorFirstName_2,PersonAuthorLastName_2,PersonAuthorIdentifierOrcid_2,PersonAuthorFirstName_3,PersonAuthorLastName_3,PersonAuthorIdentifierOrcid_3,PersonAuthorFirstName_4,PersonAuthorLastName_4,PersonAuthorIdentifierOrcid_4,PersonAuthorFirstName_5,PersonAuthorLastName_5,PersonAuthorIdentifierOrcid_5,PersonAuthorFirstName_6,PersonAuthorLastName_6,PersonAuthorIdentifierOrcid_6,PersonAuthorFirstName_7,PersonAuthorLastName_7,PersonAuthorIdentifierOrcid_7,PersonAuthorFirstName_8,PersonAuthorLastName_8,PersonAuthorIdentifierOrcid_8,PersonAuthorFirstName_9,PersonAuthorLastName_9,PersonAuthorFirstName_10,PersonAuthorLastName_10,PersonAuthorIdentifierOrcid_10,PersonAuthorFirstName_11,PersonAuthorLastName_11,PersonAuthorIdentifierOrcid_11,PersonAuthorFirstName_12,PersonAuthorLastName_12,PersonAuthorIdentifierOrcid_12,PersonAuthorFirstName_13,PersonAuthorLastName_13,PersonAuthorIdentifierOrcid_13,PersonAuthorFirstName_14,PersonAuthorLastName_14,PersonAuthorIdentifierOrcid_14,PersonAuthorFirstName_15,PersonAuthorLastName_15,PersonAuthorIdentifierOrcid_15,PersonAuthorFirstName_16,PersonAuthorLastName_16,PersonAuthorIdentifierOrcid_16,PersonAuthorFirstName_17,PersonAuthorLastName_17,PersonAuthorIdentifierOrcid_17,PersonAuthorFirstName_18,PersonAuthorLastName_18,PersonAuthorIdentifierOrcid_18,PersonAuthorFirstName_19,PersonAuthorLastName_19,PersonAuthorIdentifierOrcid_19,PersonAuthorFirstName_20,PersonAuthorLastName_20,PersonAuthorIdentifierOrcid_20,PersonAuthorFirstName_21,PersonAuthorLastName_21,PersonAuthorIdentifierOrcid_21,PersonAuthorFirstName_22,PersonAuthorLastName_22,PersonAuthorIdentifierOrcid_22,PersonAuthorFirstName_23,PersonAuthorLastName_23,PersonAuthorIdentifierOrcid_23,PersonAuthorFirstName_24,PersonAuthorLastName_24,PersonAuthorIdentifierOrcid_24,PersonAuthorFirstName_25,PersonAuthorLastName_25,PersonAuthorIdentifierOrcid_25,PersonAuthorFirstName_26,PersonAuthorLastName_26,PersonAuthorIdentifierOrcid_26,PersonAuthorFirstName_27,PersonAuthorLastName_27,PersonAuthorIdentifierOrcid_27,PersonAuthorFirstName_28,PersonAuthorLastName_28,PersonAuthorIdentifierOrcid_28,PersonAuthorFirstName_29,PersonAuthorLastName_29,PersonAuthorIdentifierOrcid_29,PersonAuthorFirstName_30,PersonAuthorLastName_30,PersonAuthorIdentifierOrcid_30,PersonAuthorFirstName_31,PersonAuthorLastName_31,PersonAuthorIdentifierOrcid_31,PersonAuthorFirstName_32,PersonAuthorLastName_32,PersonAuthorIdentifierOrcid_32,PersonAuthorFirstName_33,PersonAuthorLastName_33,PersonAuthorIdentifierOrcid_33,PersonAuthorFirstName_34,PersonAuthorLastName_34,PersonAuthorIdentifierOrcid_34,PersonAuthorFirstName_35,PersonAuthorLastName_35,PersonAuthorIdentifierOrcid_35,PersonAuthorFirstName_36,PersonAuthorLastName_36,PersonAuthorIdentifierOrcid_36,PersonAuthorFirstName_37,PersonAuthorLastName_37,PersonAuthorIdentifierOrcid_37,PersonAuthorFirstName_38,PersonAuthorLastName_38,PersonAuthorIdentifierOrcid_38,PersonAuthorFirstName_39,PersonAuthorLastName_39,PersonAuthorIdentifierOrcid_39,PersonAuthorFirstName_40,PersonAuthorLastName_40,PersonAuthorIdentifierOrcid_40,PersonAuthorFirstName_41,PersonAuthorLastName_41,PersonAuthorIdentifierOrcid_41,PersonAuthorFirstName_42,PersonAuthorLastName_42,PersonAuthorIdentifierOrcid_42,PersonAuthorFirstName_43,PersonAuthorLastName_43,PersonAuthorIdentifierOrcid_43,PersonAuthorFirstName_44,PersonAuthorLastName_44,PersonAuthorIdentifierOrcid_44,PersonAuthorFirstName_45,PersonAuthorLastName_45,PersonAuthorIdentifierOrcid_45,PersonAuthorFirstName_46,PersonAuthorLastName_46,PersonAuthorIdentifierOrcid_46,PersonAuthorFirstName_47,PersonAuthorLastName_47,PersonAuthorIdentifierOrcid_47,PersonAuthorFirstName_48,PersonAuthorLastName_48,PersonAuthorIdentifierOrcid_48,PersonAuthorFirstName_49,PersonAuthorLastName_49,PersonAuthorIdentifierOrcid_49,PersonAuthorFirstName_50,PersonAuthorLastName_50,PersonAuthorIdentifierOrcid_50,PublisherName,TitleMain_1,Language,TitleAbstract_1,TitleParent_1,ArticleNumber,Issue,Volume,PublishedYear,IdentifierIssn doi-import 01.12.2025 Creative Commons - CC BY - Namensnennung 4.0 International 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 Aakash A. Naik Gábor Csányi eng uncontrolled Materials Design eng uncontrolled Thermal Conducitivity eng uncontrolled Nanoparticles eng uncontrolled Batteries Ingenieurwissenschaften und zugeordnete Tätigkeiten Angewandte Physik 6 Materialchemie 6.6 Digitale Materialchemie Energie Elektrische Energiespeicher und -umwandlung Material Verlagsliteratur Datei für die Öffentlichkeit verfügbar ("Open Access") Wissenschaftliche Artikel der BAM Advanced Materials Materialdesign VP Vizepräsident VP.1 eScience Bundesanstalt für Materialforschung und -prüfung (BAM) https://opus4.kobv.de/opus4-bam/files/64782/184110_1_5.0297006 (1).pdf