Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

[Image: see text] 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 electrostatic or dispersion interac...

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Detalles Bibliográficos
Autores principales: Huguenin-Dumittan, Kevin K., Loche, Philip, Haoran, Ni, Ceriotti, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10626632/
https://www.ncbi.nlm.nih.gov/pubmed/37862712
http://dx.doi.org/10.1021/acs.jpclett.3c02375

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10626632/
https://www.ncbi.nlm.nih.gov/pubmed/37862712
http://dx.doi.org/10.1021/acs.jpclett.3c02375

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