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6 results in Keywords: Machine Learning Interatomic Potential

Materials Science

Nature of the amorphous-amorphous interfaces in solid-state batteries revealed using machine-learned interatomic potentials

Chuhong Wang, Muratahan Aykol, Tim Mueller

Version 2 posted 17 July 2023

658

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1

Citations

Materials Chemistry

Simulations enabled by machine learning potentials predict sulfide solid electrolyte with covalent network structure and glassy behavior

Gavin Winter, Nathan Walemba, Rafael Gómez-Bombarelli

Version 1 posted 16 July 2024

183

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Theoretical and Computational Chemistry

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Elena Gelžinytė, Mario Öeren, Matthew D. Segall, Gábor Csányi

Version 2 posted 13 December 2023

478

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Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller

Version 1 posted 20 August 2021

554

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Theoretical and Computational Chemistry

Efficient molecular dynamics simulations of deep eutectic solvents with first-principles accuracy using machine learning interatomic potentials

Omid Shayestehpour, Stefan Zahn

Version 1 posted 24 August 2023

396

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Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

Chuhong Wang, Koutarou Aoyagi, Tim Mueller

Version 2 posted 29 September 2021

1,113

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