Physics-inspired equivariant descriptors of non-bonded interactions

DOI

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects, such as electrostatics or dispersion interaction. We present an extension of the long distance equivariant (LODE) framework that can handle diverse LR interactions in a consistent way, and seamlessly integrates with preexisting methods by building new sets of atom centered features. We provide a direct physical interpretation of these using the multipole expansion, which allows for simpler and more efficient implementations. The framework is applied to simple toy systems as proof of concept, and a heterogeneous set of molecular dimers to push the method to its limits. By generalizing LODE to arbitrary asymptotic behaviors, we provide a coherent approach to treat arbitrary two- and many-body non-bonded interactions in the data-driven modeling of matter.

Identifier
DOI https://doi.org/10.24435/materialscloud:23-99
Related Identifier https://arxiv.org/abs/2308.13208
Related Identifier https://doi.org/10.1063/1.5128375
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:je-rd
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1924
Provenance
Creator Huguenin-Dumittan, Kevin K.; Loche, Philip; Ni, Haoran; Ceriotti, Michele
Publisher Materials Cloud
Contributor Ceriotti, Michele
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 info:eu-repo/semantics/other
Format text/markdown; chemical/x-xyz; application/octet-stream
Discipline Materials Science and Engineering