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finite element modeling 1heat transfer 1machine learning potentials 1molecular dynamics 1molten salt reactors 1

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cond-mat.mtrl-sci2024

Accelerating global search of adsorbate molecule position using machine-learning interatomic potentials with active learning

Olga Klimanova, Nikita Rybin, Alexander Shapeev

We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning…