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E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

Paper title E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

Batzner et al. (Harvard, Bosch) · Materials & chemistry · Public: code

Paper arXiv 2101.03164PDF

NequIP is a graph network that predicts the potential energy of a set of atoms and obtains forces as its gradient. Its internal features are scalars, vectors and higher-order tensors that rotate with the atoms (E(3)-equivariant convolutions), where earlier networks used scalar features only.

Published
Nature Communications

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