Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Ethan F. Bull-Vulpe"'
Autor:
Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Daniel G.A. Smith, Andrew C. Simmonett, Francesco Paesani
MBX is a C++ library that implements many-body potential energy functions (PEFs) within the “many-body energy” (MB-nrg) formalism. MB-nrg PEFs integrate an underlying polarizable model with explicit machine-learned representations of many-body in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67cb5f1b55cd7e8b265a1b10e921cdeb
https://doi.org/10.26434/chemrxiv-2023-09jh3
https://doi.org/10.26434/chemrxiv-2023-09jh3
We use the MB-pol theoretical/computational framework to introduce a new family of data- driven many-body potential energy functions (PEFs) for water, named MB-pol(2023). By employing larger 2-body and 3-body training sets, including an explicit mach
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3adc8697173302e224fc62b781ae2483
https://doi.org/10.26434/chemrxiv-2023-23v0k
https://doi.org/10.26434/chemrxiv-2023-23v0k
Publikováno v:
Journal of chemical theory and computation.
We present a generalization of the many-body energy (MB-nrg) theoretical/computational framework that enables the development of data-driven potential energy functions (PEFs) for generic covalently bonded molecules, with arbitrary quantum mechanical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edbbd4730deb12700a2bf37e53e75307
https://pubmed.ncbi.nlm.nih.gov/36113028
https://pubmed.ncbi.nlm.nih.gov/36113028
Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26612c136d02dcaf482a016bb3a91738
https://doi.org/10.33774/chemrxiv-2021-pjr3l
https://doi.org/10.33774/chemrxiv-2021-pjr3l
Autor:
Riera, Marc, Knight, Christopher, Bull-Vulpe, Ethan F., Zhu, Xuanyu, Agnew, Henry, Smith, Daniel G. A., Simmonett, Andrew C., Paesani, Francesco
Publikováno v:
Journal of Chemical Physics; 8/7/2023, Vol. 159 Issue 5, p1-13, 13p
Publikováno v:
Journal of Chemical Physics; 9/28/2021, Vol. 155 Issue 12, p1-17, 17p