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6 results in Authors: Ethan Bull-Vulpe

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

625

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Theoretical and Computational Chemistry

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

Ethan F. Bull-Vulpe, Marc Riera, Sigbjørn L. Bore, Francesco Paesani

Version 1 posted 22 June 2022

363

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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

755

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Theoretical and Computational Chemistry

MB-Fit: Software Infrastructure for Data-Driven Many-Body Potential Energy Functions

Ethan Bull-Vulpe, Marc Riera, Andreas Goetz, Francesco Paesani

Version 2 posted 16 July 2021

683

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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

238

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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 2 posted 26 December 2024

117

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