1. MBX: A many-body energy and force calculator for data-driven many-body simulations.
- Author
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Riera, Marc, Knight, Christopher, Bull-Vulpe, Ethan F., Zhu, Xuanyu, Agnew, Henry, Smith, Daniel G. A., Simmonett, Andrew C., and Paesani, Francesco
- Subjects
FORCE & energy ,MONTE Carlo method ,MESSAGE passing (Computer science) ,CONDENSED matter ,METAL-organic frameworks - Abstract
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]
- Published
- 2023
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