TY - JOUR A1 - Batatia, Ilyes A1 - Benner, Philipp A1 - Chiang, Yuan A1 - Elena, Alin M. A1 - Kovács, Dávid P. A1 - Riebesell, Janosh A1 - Advincula, Xavier R. A1 - Asta, Mark A1 - Avaylon, Matthew A1 - Baldwin, William J. A1 - Berger, Fabian A1 - Bernstein, Noam A1 - Bhowmik, Arghya A1 - Bigi, Filippo A1 - Blau, Samuel M. A1 - Cărare, Vlad A1 - Ceriotti, Michele A1 - Chong, Sanggyu A1 - Darby, James P. A1 - De, Sandip A1 - Della Pia, Flaviano A1 - Deringer, Volker L. A1 - Elijošius, Rokas A1 - El-Machachi, Zakariya A1 - Fako, Edvin A1 - Falcioni, Fabio A1 - Ferrari, Andrea C. A1 - Gardner, John L. A. A1 - Gawkowski, Mikołaj J. A1 - Genreith-Schriever, Annalena A1 - George, Janine A1 - Goodall, Rhys E. A. A1 - Grandel, Jonas A1 - Grey, Clare P. A1 - Grigorev, Petr A1 - Han, Shuang A1 - Handley, Will A1 - Heenen, Hendrik H. A1 - Hermansson, Kersti A1 - Ho, Cheuk Hin A1 - Hofmann, Stephan A1 - Holm, Christian A1 - Jaafar, Jad A1 - Jakob, Konstantin S. A1 - Jung, Hyunwook A1 - Kapil, Venkat A1 - Kaplan, Aaron D. A1 - Karimitari, Nima A1 - Naik, Aakash A. A1 - Csányi, Gábor T1 - A foundation model for atomistic materials chemistry N2 - 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. KW - Materials Design KW - Thermal Conducitivity KW - Nanoparticles KW - Batteries PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-647829 DO - https://doi.org/10.1063/5.0297006 SN - 0021-9606 VL - 163 IS - 18 SP - 1 EP - 89 PB - AIP Publishing AN - OPUS4-64782 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bernstein, A. T1 - In vitro and in vivo behaviour of a ceramic with interconnected macro porosity T2 - 21th Int. Symp. on Ceramics in Medicine (Bioceramics 21) CY - Búzios, Brazil DA - 2008-10-21 PY - 2008 AN - OPUS4-18098 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Nöbel, D. A1 - Mayr, H.O. A1 - Göbel, F. A1 - Berger, Georg A1 - Ploska, Ute A1 - Gildenhaar, Renate A1 - Brandt, J. T1 - Inhibition of Mineralization by a Calcium Zirconium Phosphate Coating N2 - Bioactive ceramics used as coating materials combine the conductive properties of a bioceramic with the mechanical stability of the metal implant. We studied a calcium zirconium phosphate-containing coating material, FA-CZP [Ca5(PO4)3F, CaZr4(PO4)6], that is relatively insoluble in the biological milieu. The reaction of bone to this material was investigated histologically and histomorphometrically in an animal trial. Cylindrical Ti6Al4V specimens that had been coated with FA-CZP by plasma spraying were implanted in the femoral condyles of rabbits. The implants were left in place for 2, 4, 6, 12, and 14 weeks. FA-CZP led to impaired mineralization of the newly formed bone at the interface. Noncalcified osteoid was found throughout the whole study period. The layer seemed to become thicker with time. The mineralization disorder is evidently caused by zirconium ions. The presence of zirconium in the osteoid in contact with the implant was demonstrated by means of two different staining methods. KW - Mineralization KW - Toxicity KW - Coating(s) KW - Ceramic KW - Bone PY - 2008 DO - https://doi.org/10.1002/jbm.b.31037 SN - 1552-4973 SN - 1552-4981 VL - 86B IS - 2 SP - 422 EP - 429 PB - Wiley CY - Hoboken, NJ AN - OPUS4-17801 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Mayr, H.O. T1 - In vitro an in vivo behaviour of a ceramic with interconnected macroporosity KW - Ceramics KW - Porosity KW - Biomaterial KW - Bone KW - Biocompatibility KW - Surface reaction PY - 2009 SN - 1013-9826 VL - 396-398 SP - 19 EP - 22 PB - Trans Tech Publ. CY - Aedermannsdorf AN - OPUS4-17880 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gildenhaar, Renate A1 - Bernstein, A. A1 - Berger, Georg A1 - Hein, W. T1 - In-vitro Surface Reactions of Bioceramic Materials KW - Ceramics KW - Coating KW - Biomaterial KW - Bone KW - Biocompatibility KW - Surface reaction PY - 2004 SN - 1013-9826 VL - 254-256 SP - 407 EP - 410 PB - Trans Tech Publ. CY - Aedermannsdorf AN - OPUS4-2749 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Bernstein, A. A1 - Lehmann, Erhard ED - Degischer, H.-P. T1 - Neue Biokeramiken für den Plasmaspritzprozess T2 - 14. Symposium Verbundwerkstoffe und Werkstoffverbunde CY - Wien, Österreich DA - 2003-07-02 PY - 2003 SN - 3-527-30762-1 SP - 732 EP - 737 PB - Wiley-VCH CY - Weinheim AN - OPUS4-5983 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Brandt, J. A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Hein, W. T1 - The Bone Reaction to Ceramic Coated Pins - Animal Study KW - Biocompatibility KW - Biomaterial KW - Bone KW - Ceramics KW - Coating KW - Surface Reaction KW - Biokeramik KW - Beschichtung KW - Knochenersatz KW - Biomompatibilität PY - 2005 SN - 1013-9826 VL - 284-286 SP - 179 EP - 182 PB - Trans Tech Publ. CY - Aedermannsdorf AN - OPUS4-5495 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bernstein, A. T1 - Osteointegration von neuen calciumphosphathaltigen Implantatbeschichtungen T2 - Jahrestagung der Deutschen Gesellschaft für Biomaterialien CY - Berlin, Germany DA - 2004-10-10 PY - 2004 AN - OPUS4-5873 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bernstein, A. T1 - The Bony Reaction to Ceramic Coated Pins - Animal Study T2 - 17th Annual Meeting of the International Society for Ceramics in Medicine CY - New Orleans, LA, USA DA - 2004-12-08 PY - 2004 AN - OPUS4-5876 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Berger, Georg A1 - Brandt, J. A1 - Wenkel, R. A1 - Gildenhaar, Renate A1 - Zielezinski, T. A1 - Nöbel, D. T1 - Calciumtitanat (Ca4Ti3O10) - ein neues Material für Implantatbeschichtungen KW - Implantatbeschichtung KW - Calciumtitanat KW - Bioaktivität KW - Knochenkontakt KW - Biomaterial-bone-coating of an implant PY - 2004 SN - 1616-0177 SN - 0011-8656 VL - 5 IS - 4 SP - 242 EP - 248 PB - Verl. Neuer Merkur CY - München AN - OPUS4-6010 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gildenhaar, Renate A1 - Berger, Georg A1 - Bernstein, A. A1 - Hein, W. T1 - In-Vitro Surface Reactions of Plasma Sprayed Bioceramics T2 - International Symposium "Interface Biology of Implants" CY - Rostock, Germany DA - 2003-05-15 PY - 2003 SN - 1616-0177 SN - 0011-8656 VL - 4 IS - 2 SP - 106 PB - Verl. Neuer Merkur CY - München AN - OPUS4-2595 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Bernstein, A. A1 - Gildenhaar, Renate A1 - Nöbel, D. A1 - Berger, Georg T1 - Biocompatibility screening of different calcium phosphate ceramics PY - 2003 SN - 1616-0177 SN - 0011-8656 VL - 4 IS - 2 SP - 89 PB - Verl. Neuer Merkur CY - München AN - OPUS4-2596 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -