E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
<jats:title>Abstract</jats:title><jats:p>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 sy...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Springer Science and Business Media LLC,
2022-07-15T17:57:23Z.
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| Subjects: | |
| Online Access: | Get fulltext |