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MBX: A many-body energy and force calculator for data-driven many-body simulations

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0156036· OSTI ID:2378600
 [1];  [2];  [1];  [1];  [1];  [3];  [4];  [1]
  1. Univ. of California San Diego, La Jolla, CA (United States)
  2. Argonne National Laboratory (ANL), Argonne, IL (United States)
  3. Molecular Sciences Software Institute (MolSSI), Blacksburg, VA (United States)
  4. National Institutes of Health (NIH), Bethesda, MD (United States)
+ Show Author Affiliations

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. In this study, 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.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
2378600
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 159; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (5)

FIG. 1(p. 9)figure FIG. 1
FIG. 2(p. 15)figure FIG. 2
TABLE I(p. 17)table TABLE I
FIG. 3(p. 18)figure FIG. 3
FIG. 4(p. 19)figure FIG. 4

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY