MBX: A many-body energy and force calculator for data-driven many-body simulations
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 a...
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| Veröffentlicht in: | The Journal of chemical physics 2023-08, Vol.159 (5) |
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| container_title | The Journal of chemical physics |
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| creator | Riera, Marc Knight, Christopher Bull-Vulpe, Ethan F. Zhu, Xuanyu Agnew, Henry Smith, Daniel G. A. Simmonett, Andrew C. Paesani, Francesco |
| description | 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. |
| doi_str_mv | 10.1063/5.0156036 |
| format | Article |
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| ispartof | The Journal of chemical physics, 2023-08, Vol.159 (5) |
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| language | eng |
| recordid | cdi_scitation_primary_10_1063_5_0156036 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Aqueous solutions INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Many body problem Message passing Metal-organic frameworks Molecular dynamics Potential energy Simulation Software |
| title | MBX: A many-body energy and force calculator for data-driven many-body simulations |
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