21 citations · 30 across the 3 of their papers we have counts for
3 papers
Bayesian optimization of atomic structures with prior probabilities from universal interatomic potentials
Peder Lyngby, Casper Larsen, Karsten Wedel Jacobsen
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often strug…
Machine-learning enabled optimization of atomic structures using atoms with fractional existence
Casper Larsen, Sami Kaappa, Andreas Lynge Vishart +2
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over…
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…