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5 results in Keywords: neural network potential

How poisoning is avoided in a step of relevance to the Haber-Bosch catalysis

Shivam Tripathi, Luigi Bonati, Simone Perego, Michele Parrinello

Version 1 posted 12 October 2023

496

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2

Citations

Physical Chemistry

Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

Zhen Liu, Tetiana Zubatiuk, Adrian Roitberg, Olexandr Isayev

Version 2 posted 12 September 2022

2,195

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Theoretical and Computational Chemistry

Exploring the frontiers of chemistry with a general reactive machine learning potential

SHUHAO ZHANG, Małgorzata Makoś, Ryan Jadrich, Elfi Kraka, Kipton Barros, Benjamin Nebgen, Sergei Tretiak, Olexandr Isayev, Nicholas Lubbers, Richard Messerly, Justin Smith

Version 3 posted 17 April 2023

2,236

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5

Citations

Physical Chemistry

Revealing the thermal decomposition mechanism of RDX crystal by a neural network potential

Qingzhao Chu, Xiaoya Chang, Kang Ma, Xiaolong Fu, Dongping Chen

Version 1 posted 23 August 2022

366

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Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study

Julien Steffen, Amin Alibakhshi

Version 2 posted 20 September 2024

205

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