On machine learnability of local contributions to interatomic potentials from density functional theory calculations
Abstract Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted assumption that the contribution of an atom can be learned from the short...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-12-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-82990-8 |
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