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On the Completeness of Atomic Structure Representations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Pozdnyakov, S. N. Willatt, Michael J. Bartók, Albert P. Ortner, Christoph Cs'anyi, G'abor Ceriotti, Michele |
| Copyright Year | 2020 |
| Abstract | Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification and embedding tasks on atomic structures. It was generally believed that 3-body descriptors uniquely specify the environment of an atom, up to a rotation and permutation of like atoms. We produce several counterexamples to this belief, with the consequence that any interatomic potential, classifier or embedding that uses 3 (or 4)-body features will incorrectly give identical results for different configurations. We discuss factors that mitigate the impact of this fundamental deficiency of invariant features in applications, and explain the success of current "machine-learning" force fields. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://arxiv.org/pdf/2001.11696v1.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
