MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Bull-Vulpe, Ethan F.; Riera, Marc; Götz, Andreas W.; Paesani, Francesco

doi:10.1063/5.0063198

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Journal Article · Thu Sep 23 00:00:00 EDT 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0063198· OSTI ID:1853350

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University of California, San Diego, CA (United States); Univ. of California, San Diego, La Jolla, CA (United States)
University of California, San Diego, CA (United States)

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 recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.

View Accepted Manuscript (DOE)

Research Organization:: University of California, San Diego, CA (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); Air Force Office of Scientific Research

Grant/Contract Number:: SC0019490; AC02-05CH11231

OSTI ID:: 1853350

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 155; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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