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Nanoscience

Working Paper

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Antti Pihlajamaki, Joonas Hamalainen, Joakim Linja, Paavo Nieminen, Sami Malola, Tommi Karkkainen, Hannu Hakkinen

Version 1 posted 21 February 2020

571

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Theoretical and Computational Chemistry

Working Paper

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

Xiliang Lian, Mathieu Salanne

Version 2 posted 18 September 2023

348

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Theoretical and Computational Chemistry

Working Paper

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

Zachary Glick, Derek Metcalf, Caroline Sargent, Steven Spronk, Alexios Koutsoukas, Daniel Cheney, C. David Sherrill

Version 1 posted 16 February 2024

922

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1

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Theoretical and Computational Chemistry

Working Paper

CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning

Xin Yang, Martin Hoffmann Petersen, Renata Sechi, William Sandholt Hansen, Sam Walton Norwood, Yogeshwaran Krishnan, Smobin Vincent, Jonas Busk, Francois Raymond J Cornet, Ole Winther, Juan Maria Garcia Lastra, Tejs Vegge, Heine Anton Hansen, Arghya Bhowmik

Version 1 posted 16 February 2024

856

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1

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Physical Chemistry

Working Paper

Hydrogen Absorption Promoted by Surface Melting: Guidelines for High-Pressure Superhydride Synthesis

Ryuhei Sato, Lewis Conway, Di Zhang, Chris Pickard, Kazuto Akagi, Kartik Sau, Li Hao, Shin-ichi Orimo

Version 3 posted 17 September 2024

322

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Theoretical and Computational Chemistry

Working Paper

A Machine Learned Potential for Investigating Single Crystal to Single Crystal Transformations in Complex Organic Molecular Systems

Chengxi Zhao, Honglai Liu, Da-Hui Qu, Andrew Cooper, Linjiang Chen

Version 1 posted 08 October 2024

192

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Theoretical and Computational Chemistry

Working Paper

Structure and transport properties of LiTFSI-based deep eutectic electrolytes from machine learning interatomic potential simulations

Omid Shayestehpour, Stefan Zahn

Version 1 posted 09 August 2024

721

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Theoretical and Computational Chemistry

Working Paper

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

107

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Energy

Working Paper

Stereoactive Electron Lone Pairs Facilitate Fluoride Ion Diffusion in Tetragonal-BaSnF4

Xiliang Lian, Damien Dambournet, Mathieu Salanne

Version 1 posted 27 September 2024

83

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Physical Chemistry

Working Paper

Density Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals

Pablo Montero de Hijes, Christoph Dellago, Ryosuke Jinnouchi, Georg Kresse

Version 1 posted 06 June 2024

593

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1

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Refine Search

18 results in Machine learning potential in Keywords: Machine learning potential

Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

A Physics-Aware Neural Network for Protein-Ligand Interactions with Quantum Chemical Accuracy

CURATOR: Building Robust Machine Learning Potentials for Atomistic Simulations Autonomously with Batch Active Learning

Hydrogen Absorption Promoted by Surface Melting: Guidelines for High-Pressure Superhydride Synthesis

A Machine Learned Potential for Investigating Single Crystal to Single Crystal Transformations in Complex Organic Molecular Systems

Structure and transport properties of LiTFSI-based deep eutectic electrolytes from machine learning interatomic potential simulations

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Stereoactive Electron Lone Pairs Facilitate Fluoride Ion Diffusion in Tetragonal-BaSnF4

Density Isobar of Water and Melting Temperature of Ice: Assessing Common Density Functionals

18 results in Keywords: Machine learning potential