2 papers
cond-mat.mtrl-sci2024
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…
physics.chem-ph2024
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…