Completeness of atomic structure representations
In this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical chemistry. The problem has become even more important with the widespread adoption of machine-learning...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2024-03-01
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| Series: | APL Machine Learning |
| Online Access: | http://dx.doi.org/10.1063/5.0160740 |