275 citations · 405 across the 8 of their papers we have counts for
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cond-mat.mtrl-sci2021★ 21 cited
Atomic structure optimization with machine-learning enabled interpolation between chemical elements
Sami Kaappa, Casper Larsen, Karsten Wedel Jacobsen
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is inco…
physics.comp-ph2021★ 43 cited
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…