Equivariant graph neural networks for data-efficient and accurate interatomic potentials · Files on Ouro
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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.
https://www.nature.com/articles/s41467-022-29939-5