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Heat flux for semilocal machine-learning potentials

Marcel F. Langer1,2,3,*, Florian Knoop4,3,†, Christian Carbogno3, Matthias Scheffler3, and Matthias Rupp3,5,6

  • 1Machine Learning Group, Technische Universität Berlin, 10587 Berlin, Germany
  • 2Berlin Institute for the Foundations of Learning and Data, 10623 Berlin, Germany
  • 3The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt Universität zu Berlin, 14195 Berlin, Germany
  • 4Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, 581 83 Linköping, Sweden
  • 5Department of Computer and Information Science, University of Konstanz, 78464 Konstanz, Germany
  • 6Materials Research and Technology Department, Luxembourg Institute of Science and Technology, Belvaux, Luxembourg

  • *Corresponding author: mail@marcel.science
  • †Corresponding author: florian.knoop@liu.se

Robustness of Local Predictions in Atomistic Machine Learning Models

Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud, Joe D. Morrow, Volker L. Deringer, and Michele Ceriotti

J. Chem. Theory Comput. 19 8020 (2023)

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