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Theoretical and Computational Chemistry

Working Paper

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

Simone Perego, Luigi Bonati

Version 2 posted 09 October 2024

1,378

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1

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Materials Science

Working Paper

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.

Indranil Saha, Andreas Erlebach, Petr Nachtigall, Christopher J. Heard, Lukáš Grajciar

Version 3 posted 12 July 2023

867

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4

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Materials Science

Working Paper

Gaussian Approximation Potentials for Accurate Thermal Properties of Two-Dimensional Materials

Tuğbey Kocabaş, Murat Keceli, Álvaro Vázquez-Mayagoitia, Cem Sevik

Version 1 posted 25 January 2023

611

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Theoretical and Computational Chemistry

Working Paper

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte

Version 2 posted 21 March 2025

1,284

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Theoretical and Computational Chemistry

Working Paper

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2

Yonghyuk Lee, Xiaobo Chen, Sabrina Gericke, Meng Li, Dmitri Zakharov, Ashley Head, Judith Yang, Anastassia Alexandrova

Version 1 posted 20 December 2024

366

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Physical Chemistry

Working Paper

On the physical origins of reduced ionic conductivity in nanoconfined electrolytes

Kara D Fong, Clare P Grey, Angelos Michaelides

Version 1 posted 31 December 2024

659

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Theoretical and Computational Chemistry

Working Paper

Spatially resolved uncertainties for machine learning potentials

Esther Heid, Johannes Schörghuber, Ralf Wanzenböck, Georg. K. H. Madsen

Version 2 posted 02 August 2024

492

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1

Citations

Organometallic Chemistry

Working Paper

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn Løland Bore, Odile Eisenstein, Michele Cascella

Version 2 posted 08 November 2024

316

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Theoretical and Computational Chemistry

Working Paper

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction

Daniel Willimetz, Andreas Erlebach, Christopher J. Heard, Lukáš Grajciar

Version 1 posted 24 September 2024

168

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Theoretical and Computational Chemistry

Working Paper

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

Matheus O. Bispo, Mario Barbatti

Version 1 posted 03 October 2024

178

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Refine Search

24 results in machine learning potentials in Keywords: machine learning potentials

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential.

Gaussian Approximation Potentials for Accurate Thermal Properties of Two-Dimensional Materials

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2

On the physical origins of reduced ionic conductivity in nanoconfined electrolytes

Spatially resolved uncertainties for machine learning potentials

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction

Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

24 results in Keywords: machine learning potentials