On representing chemical environments

@article{Bartk2013OnRC,
  title={On representing chemical environments},
  author={Albert P Bart{\'o}k and Risi Kondor and G'abor Cs'anyi},
  journal={Physical Review B},
  year={2013},
  volume={87}
}
  • Albert P Bartók, Risi Kondor, G'abor Cs'anyi
  • Published 2013
  • Physics
  • Physical Review B
  • We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that such representations (sometimes called descriptors) must have are differentiability with respect to moving the atoms, and invariance to the basic symmetries of physics: rotation, reflection, translation, and permutation of atoms of the same species. We… CONTINUE READING

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