21 citations · 21 across the 1 of their papers we have counts for
Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2021
Global optimization of atomic structures with gradient-enhanced Gaussian process regression
Sami Kaappa, Estefanía Garijo del Río, Karsten Wedel Jacobsen
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and opti…
physics.comp-ph2020
Machine Learning with bond information for local structure optimizations in surface science
Estefanía Garijo del Río, Sami Kaappa, José A. Garrido Torres +2
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show…