Physics-inspired equivariant descriptors of non-bonded interactions
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{
"revision": 6,
"id": "1924",
"created": "2023-10-02T08:36:05.743665+00:00",
"metadata": {
"doi": "10.24435/materialscloud:23-99",
"status": "published",
"title": "Physics-inspired equivariant descriptors of non-bonded interactions",
"mcid": "2023.151",
"license_addendum": null,
"_files": [
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"description": "Dataset containing structures and DFT energies & forces of dimers taken from sidechain-sidechain fragments in biomolecules",
"key": "bio_dimers.xyz",
"size": 69468453,
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{
"description": "The structures and DFT energies & forces of the individual monomers contained in the \"bio_dimers.xyz\" dataset",
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"owner": 1147,
"_oai": {
"id": "oai:materialscloud.org:1924"
},
"keywords": [
"ERC",
"machine learning",
"long-range interactions",
"electrostatics",
"dispersion"
],
"conceptrecid": "1923",
"is_last": true,
"references": [
{
"type": "Preprint",
"url": "https://arxiv.org/abs/2308.13208",
"comment": "Preprint in which the data is discussed",
"citation": "Kevin K. Huguenin-Dumittan, Philip Loche, Ni Haoran, Michele Ceriotti, Arxiv (submitted 2023)."
},
{
"type": "Journal reference",
"doi": "10.1063/1.5128375",
"url": "https://doi.org/10.1063/1.5128375",
"comment": "Paper in which some of the datasets were originally introduced",
"citation": "Andrea Grisafi, Michele Ceriotti, J. Chem. Phys. 151, 204105 (2019)"
}
],
"publication_date": "Oct 03, 2023, 10:50:08",
"license": "Creative Commons Attribution 4.0 International",
"id": "1924",
"description": "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.",
"version": 1,
"contributors": [
{
"affiliations": [
"Laboratory of Computational Science and Modelling (COSMO), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
],
"familyname": "Huguenin-Dumittan",
"givennames": "Kevin K."
},
{
"affiliations": [
"Laboratory of Computational Science and Modelling (COSMO), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
],
"familyname": "Loche",
"givennames": "Philip"
},
{
"affiliations": [
"Laboratory of Computational Science and Modelling (COSMO), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
],
"familyname": "Ni",
"givennames": "Haoran"
},
{
"email": "michele.ceriotti@epfl.ch",
"affiliations": [
"Laboratory of Computational Science and Modelling (COSMO), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
],
"familyname": "Ceriotti",
"givennames": "Michele"
}
],
"edited_by": 576
},
"updated": "2023-10-03T08:50:09.033577+00:00"
}