Fig. 2: Iterative application of the denoiser to small cells of BCC, FCC, HCP, and liquid/melt Cu.
From: Score-based denoising for atomic structure identification
a Visualization of the structures along the denoising iterations. b Steinhardt features \({\bar{q}}_{4}\) and \({\bar{q}}_{6}\)10 before and after the denoising. c Radial distribution function of the melt phase before and after the denoising. In a the structures are shown in orthogonal views along densely packed crystallographic directions, with additional perspective 3D views for steps 0 and 8. The atoms are colored according to a-CNA prediction implemented in OVITO56. The solid phases and the melt have been annealed at 3400 K (1.1Tm) for 400 ps and 3000 K (1.0Tm) for 600 ps, respectively. ICO stands for icosahedral coordination.
