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Multilayer atomic cluster expansion for semilocal interactions

Anton Bochkarev1,*, Yury Lysogorskiy1, Christoph Ortner2, Gábor Csányi3, and Ralf Drautz1,†

  • 1ICAMS, Ruhr-Universität Bochum, Bochum, Germany
  • 2Department of Mathematics, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z2
  • 3Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom

  • *anton.bochkarev@rub.de
  • †ralf.drautz@rub.de

Atomic cluster expansion for a general-purpose interatomic potential of magnesium

Eslam Ibrahim, Yury Lysogorskiy, Matous Mrovec, and Ralf Drautz

Phys. Rev. Materials 7 113801 (2023)

Heat flux for semilocal machine-learning potentials

Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, and Matthias Rupp

Phys. Rev. B 108 L100302 (2023)

Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps

Yanyan Liang, Matous Mrovec, Yury Lysogorskiy, Miquel Vega-Paredes, Christina Scheu, and Ralf Drautz

Journal of Materials Research 38 5125 (2023)

Boost invariant polynomials for efficient jet tagging

Jose M Munoz, Ilyes Batatia, and Christoph Ortner

Mach. Learn.: Sci. Technol. 3 04LT05 (2022)

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