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20132025
most citedE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

1.9k citations

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Showing 2021Show all

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cond-mat.mtrl-sci2021★ 107 cited

OPTIMADE, an API for exchanging materials data

Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…

physics.comp-ph2021★ 1.9k cited

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

Simon Batzner, Albert Musaelian, Lixin Sun +6

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations f…