Equivariant graph neural networks for data-efficient and accurate interatomic potentials

Name: Equivariant graph neural networks for data-efficient and accurate interatomic potentials
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

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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.

https://www.nature.com/articles/s41467-022-29939-5

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https://github.com/mir-group/nequip
11mo

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Equivariant graph neural networks for data-efficient and accurate interatomic potentials

MLIP Models and Frameworks