Self-consistent determination of long-range electrostatics in neural network potentials
Machine learning-based neural network potentials often cannot describe long-range interactions. Here the authors present an approach for building neural network potentials that can describe the electronic and nuclear response of molecular systems to long-range electrostatics.
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-03-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-29243-2 |