Publication date: Oct 03, 2023
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.
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File name | Size | Description |
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point_charges_Training_set_p1.xyz
MD5md5:9e76b4a8972a2e829335163fe31c7d7c
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6.8 MiB | Dataset containing the structures and energies of "NaCl" atoms interacting via a pure Coulomb potential |
point_charges_Training_set_p6.xyz
MD5md5:57c54e0ea0b01be89e0a0622f0f2ff96
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6.8 MiB | Dataset containing the structures and energies of atoms interacting via a pure dispersion (1/r^6) potential |
bio_dimers.xyz
MD5md5:cdf5f3e139bd56a2c31014c8e50e8b93
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66.3 MiB | Dataset containing structures and DFT energies & forces of dimers taken from sidechain-sidechain fragments in biomolecules |
bio_dimers_monomers.xyz
MD5md5:3d4b87ec5e1a79b75c41c48a78f78552
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4.9 MiB | The structures and DFT energies & forces of the individual monomers contained in the "bio_dimers.xyz" dataset |
bio_dimers_control.in
MD5md5:47e973400e61374c26fb2cedbf12838d
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16.7 KiB | The FHI-AIMS input file to compute the energies of the "bio_dimers.xyz" and "bio_dimers_monomers.xyz" structures |
xenon.xyz
MD5md5:9371ed17727e39635fa0c11e27425ace
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40.9 KiB | Dataset containing structures and DFT energies & forces of Xenon dimers and trimers |
xenon_control.in
MD5md5:4ddc62a1c4d83bf68518010daf5903bd
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2.6 KiB | The FHI-AIMS input file to compute the energies and forces of the structures in "xenon.xyz" |
2023.151 (version v1) [This version] | Oct 03, 2023 | DOI10.24435/materialscloud:23-99 |