MBX: A many-body energy and force calculator for data-driven many-body simulations.
In: Journal of Chemical Physics, Jg. 159 (2023-08-07), Heft 5, S. 1-13
Online
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Zugriff:
Many-Body eXpansion (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 interactions to achieve chemical accuracy from the gas to the condensed phases. MBX can be employed either as a stand-alone package or as an energy/force engine that can be integrated with generic software for molecular dynamics and Monte Carlo simulations. MBX is parallelized internally using Open Multi-Processing and can utilize Message Passing Interface when available in interfaced molecular simulation software. MBX enables classical and quantum molecular simulations with MB-nrg PEFs, as well as hybrid simulations that combine conventional force fields and MB-nrg PEFs, for diverse systems ranging from small gas-phase clusters to aqueous solutions and molecular fluids to biomolecular systems and metal-organic frameworks. [ABSTRACT FROM AUTHOR]
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MBX: A many-body energy and force calculator for data-driven many-body simulations.
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Autor/in / Beteiligte Person: | Riera, Marc ; Knight, Christopher ; Bull-Vulpe, Ethan F. ; Zhu, Xuanyu ; Agnew, Henry ; Smith, Daniel G. A. ; Simmonett, Andrew C. ; Paesani, Francesco |
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Zeitschrift: | Journal of Chemical Physics, Jg. 159 (2023-08-07), Heft 5, S. 1-13 |
Veröffentlichung: | 2023 |
Medientyp: | academicJournal |
ISSN: | 0021-9606 (print) |
DOI: | 10.1063/5.0156036 |
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