2024
DOI: 10.1088/1361-651x/ad39ff
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Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database

Simon Gramatte,
Vladyslav Turlo,
Olivier Politano

Abstract: In this study, we critically evaluate the performance of various interatomic potentials/force fields against a benchmark ab initio database for bulk amorphous alumina. The interatomic potentials tested in this work include all major fixed charge and variable charge models developed to date for alumina. Additionally, we introduce a novel machine learning interatomic potential constructed using the NequIP framework based on graph neural networks. Our findings reveal that the fixed-charge potential developed by M… Show more

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