13 citations · 18 across the 2 of their papers we have counts for
3 papers
Augmentation of Universal Potentials for Broad Applications
Joe Pitfield, Florian Brix, Zeyuan Tang +4
Universal potentials open the door for DFT level calculations at a fraction of their cost. We find that for application to systems outside the scope of its training data, CHGNet\ci…
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…