On representing chemical environments
University of Cambridge · University of Chicago
Abstract
We review some recently published methods to represent atomic neighborhood environments, and analyze 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 demonstrate that certain widely used descriptors that initially look quite different are specific cases of a general approach, in which a finite set of basis functions with increasing angular wave numbers are used to expand the…
Citation impact
- FWCI
- 7.21
- Percentile
- 100%
- References
- 62
Authors
3Topics & keywords
- Invariant (physics)
- Homogeneous space
- Differentiable function
- Permutation (music)
- Translation (biology)
- Similarity (geometry)
- Representation (politics)
- Basis function