E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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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 on scalars, NequIP employs E(3)-equivariant convo...
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E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
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TN_cdi_doaj_primary_oai_doaj_org_article_00967ba51d9e4740b8ca005b21c889fc
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_00967ba51d9e4740b8ca005b21c889fc
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ISSN
2041-1723
E-ISSN
2041-1723
DOI
10.1038/s41467-022-29939-5
