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...

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Detalles Bibliográficos
Autores principales: Batzner, Simon, Musaelian, Albert, Sun, Lixin, Geiger, Mario, Mailoa, Jonathan P., Kornbluth, Mordechai, Molinari, Nicola, Smidt, Tess E., Kozinsky, Boris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9068614/
https://www.ncbi.nlm.nih.gov/pubmed/35508450
http://dx.doi.org/10.1038/s41467-022-29939-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9068614/
https://www.ncbi.nlm.nih.gov/pubmed/35508450
http://dx.doi.org/10.1038/s41467-022-29939-5

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