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

24 July 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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 OpenMP, and can utilize MPI 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.


molecular dynamics
Monte Carlo
computer simulations
data-driven models
machine learning
chemical accuracy

Supplementary materials

Supplementary Material
Description of the MBX input file formats and functional form of the switching functions for the MB-nrg PEFs.


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