ArticleThe Journal of chemical physics2023
MBX: A many-body energy and force calculator for data-driven many-body simulations.
Article in The Journal of chemical physics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
11 citing papers in PubMed.
- Many-body interactions resolve halide distribution at the air/water interface.Nature communications · 2026Article
- Multipolar electric and magnetic contributions to sum-frequency generation spectra reveal biaxial interfacial water structure.Nature communications · 2026Article
- Construction of Arbitrary-Order Internal Coordinate Transformations to Improve Studies of Large-Amplitude Motions.The journal of physical chemistry. A · 2026Article
- Surface structure of water from soft X-ray second harmonic generation.Nature communications · 2025Article
- Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems.Journal of chemical theory and computation · 2025Article
- Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites.Nature communications · 2024Article
- Monitoring water harvesting in metal-organic frameworks, one water molecule at a time.Chemical science · 2024Article
- A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.The journal of physical chemistry. A · 2024Article
- Uptake of NNature communications · 2022Article
- Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism.Nature communications · 2021Article
- Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.Wiley interdisciplinary reviews. Computational molecular scienceArticle
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.