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.

In this study, we benchmarked various interatomic potentials and force fields in comparison to an ab initio dataset for bulk amorphous alumina. We investigated a comprehensive set of fixed-charge and variable-charge potentials tailored for alumina. We also train a machine learning interatomic potential, using the NequIP framework. Results highlight that the fixed-charge potential by Matsui provides an ideal blend of computational speed and alignment with ab initio findings for stoichiometric alumina. For non-stoichiometric variants, the variable charge potentials, especially ReaxFF, align remarkably well with DFT outcomes. The NequIP ML potential, while superior in some instances and adaptable, might not be the best fit for specific tasks.

Identifier
Source https://archive.materialscloud.org/record/2023.147
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1914
Provenance
Creator Gramatte, SImon; Turlo, Vladyslav
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering