{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/combining-the-d3-dispersion-correction-with","title":"Combining the D3 dispersion correction with the neuroevolution machine-learned potential","arxiv_id":"2310.05279","date":"2023-10-08","proceeding":null,"authors":["Penghua Ying","Zheyong Fan"],"abstract":"Machine-learned potentials (MLPs) have become a popular approach of modelling interatomic interactions in atomistic simulations, but to keep the computational cost under control, a relatively short cutoff must be imposed, which put serious restrictions on the capability of the MLPs for modelling relatively long-ranged dispersion interactions. In this paper, we propose to combine the neuroevolution potential (NEP) with the popular D3 correction to achieve a unified NEP-D3 model that can simultaneously model relatively short-ranged bonded interactions and relatively long-ranged dispersion interactions. We show the improved descriptions of the binding and sliding energies in bilayer graphene can be obtained by the NEP-D3 approach compared to the pure NEP approach. We implement the D3 part into the GPUMD package such that it can be used out of the box for many exchange-correlation functionals. As a realistic application, we show that dispersion interactions result in approximately a 10% reduction in thermal conductivity for three typical metal-organic frameworks.","url_abs":"https://arxiv.org/abs/2310.05279v1","url_pdf":"https://arxiv.org/pdf/2310.05279v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"combining-the-d3-dispersion-correction-with","repo_url":"https://gitlab.com/brucefan1983/nep-data","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"combining-the-d3-dispersion-correction-with","repo_url":"https://github.com/brucefan1983/GPUMD","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":{"status":"ok","spdx":"GPL-3.0"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}