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Theoretical and Computational Chemistry

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A classical force field for selenium oxyanions in aqueous solutions and minerals

Artem Glushak, Evgeny Tararushkin, Grigory Smirnov

Version 1 posted 28 August 2024

59

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Theoretical and Computational Chemistry

Working Paper

Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model

Zhihong Wu, Lei Zhou, Pengfei Hou, Yuyan Liu, Taoli Guo, Jin-Cheng Liu

Version 2 posted 17 October 2024

795

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Materials Science

Working Paper

High Accuracy Semi-Empirical Quantum Models Based on a Reduced Training Set

Cong Huy Pham, Rebecca Lindsey, Laurence Fried, Nir Goldman

Version 1 posted 12 November 2021

369

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1

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Physical Chemistry

Working Paper

Shock-Induced Cooling in Liquid Nitrogen Revisited

Rebecca Lindsey, Sorin Bastea, Sebastien Hamel, Yanjun Lyu, Nir Goldman, Laurence Fried

Version 1 posted 17 January 2023

170

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Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,923

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Theoretical and Computational Chemistry

Working Paper

Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models

Rebecca Lindsey, Awwal Oladipupo, Sorin Bastea, Bradley Steele, I-Feng William Kuo, Nir Goldman

Version 1 posted 22 May 2024

157

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Materials Chemistry

Working Paper

Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

Caitlin McCandler, Antti Pihlajamäki, Sami Malola, Hannu Häkkinen, Kristin Persson

Version 1 posted 07 March 2024

386

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Materials Science

Working Paper

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

Pablo A. Leon, Avni Singhal, Jurgis Ruza, Jeremiah Johnson, Yang Shao-Horn, Rafael Gomez-Bombarelli

Version 2 posted 11 September 2024

300

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8 results in interatomic potential in Keywords: interatomic potential

A classical force field for selenium oxyanions in aqueous solutions and minerals

Catalytic Large Atomic Model (CLAM): A Machine-Learning-Based Interatomic Potential Universal Model

High Accuracy Semi-Empirical Quantum Models Based on a Reduced Training Set

Shock-Induced Cooling in Liquid Nitrogen Revisited

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models

Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

8 results in Keywords: interatomic potential