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6 results in Authors: Xuanyu Zhu

Theoretical and Computational Chemistry

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, Francesco Paesani

Version 2 posted 22 March 2023

699

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Theoretical and Computational Chemistry

MBX v1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

Shreya Gupta, Ethan F. Bull-Vulpe, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, Francesco Paesani

Version 3 posted 10 February 2025

422

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Theoretical and Computational Chemistry

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani

Version 2 posted 20 September 2022

507

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Theoretical and Computational Chemistry

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

Marc Riera, Christopher Knight, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Daniel G.A. Smith, Andrew C. Simmonett, Francesco Paesani

Version 2 posted 24 July 2023

823

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Theoretical and Computational Chemistry

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Etienne Palos, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Shreya Gupta, Suman Saha, Francesco Paesani

Version 2 posted 30 September 2024

290

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Theoretical and Computational Chemistry

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

Xuanyu Zhu, Francesco Paesani

Version 1 posted 17 March 2025

162

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