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The nequip-evaluate command can be used to evaluate a trained model on a specified dataset, optionally computing error metrics or writing the results to an XYZ ... Pair_nequip repository · Issues 22 · Pull requests · Activity
4 мая 2022 г. · This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials.
NequIP . NequIP is an open-source package for creating, training, and using E(3)-equivariant machine learning interatomic potentials.
Nequip and Allegro . This Colab tutorial illustrates how to train an equivariant neural network interatomic potential for bulk water using the Allegro ...
The nequip framework, for which Allegro is an extension package, makes it easy to modify or extend models while preserving compatability with all the nequip-* ...
Released: Jul 9, 2024 NequIP is an open-source code for building E(3)-equivariant interatomic potentials.
NequIP (Neural Equivariant Interatomic Potentials) is the original equivariant message-passing graph neural network model for force fields.
This is an introduction to the NequIP code. It will cover: In particular, we will build a model that predicts potential energy and obtains forces via backprop.
8 янв. 2021 г. · This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials.
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