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machine learned potentials

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3 results in Keywords: machine learned potentials

Theoretical and Computational Chemistry

Reaction dynamics of Diels-Alder reactions from machine learned potentials

Tom Young, Tristan Johnston-Wood, Hanwen Zhang, Fernanda Duarte

Version 1 posted 23 June 2022

551

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Theoretical and Computational Chemistry

Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials

Christopher D Williams, Jas Kalayan, Neil A Burton, Richard A Bryce

Version 1 posted 16 February 2024

406

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Materials Chemistry

Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes

Christopher R. Taylor, Patrick W. V. Butler, Graeme Day

Version 1 posted 20 May 2024

256

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