24 citations · 56 across the 4 of their papers we have counts for
3 papers · 1 filter
Accelerating structure search using atomistic graph-based classifiers
Andreas Møller Slavensky, Bjørk Hammer
We introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between struct…
Generating candidates in global optimization algorithms using complementary energy landscapes
Andreas Møller Slavensky, Mads-Peter V. Christensen, Bjørk Hammer
Global optimization of atomistic structure rely on the generation of new candidate structures in order to drive the exploration of the potential energy surface (PES) in search for…
Atomistic structure search using local surrogate mode
Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky +5
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based…