A novel approach to describe chemical environments in high-dimensional neural network potentials.

  title={A novel approach to describe chemical environments in high-dimensional neural network potentials.},
  author={Emir Kocer and Jeremy K. Mason and Hakan Erturk},
  journal={The Journal of chemical physics},
  volume={150 15},
A central concern of molecular dynamics simulations is the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system and have generally been calculated using either predefined analytical formulas (classical) or quantum mechanical simulations (ab initio). The former can accurately reproduce only a selection of material properties, whereas the latter is restricted to short simulation times and small systems. Machine learning… Expand
10 Citations
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  • Physics
  • Physics Reports
  • 2021
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Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations.
  • J. Behler
  • Medicine
  • Physical chemistry chemical physics : PCCP
  • 2011
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