E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Research
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |