Fig. 5: Denoising facilitates point defect identification in thermally perturbed FCC, HCP, and BCC Cu crystals. | npj Computational Materials

Fig. 5: Denoising facilitates point defect identification in thermally perturbed FCC, HCP, and BCC Cu crystals.

From: Score-based denoising for atomic structure identification

Fig. 5

Point defects completely obscured by thermal vibrations are cleanly revealed after denoising (circled in black). When applied to the denoised structures, the Wigner–Seitz defect analysis (OVITO) correctly assigns mass content to each crystal defect: site occupancies 0, 1, and 2 correspond to a vacancy, a regular atom, and an interstitial, respectively. After denoising, the regular atoms in the FCC crystal (top row) are rendered semi-transparent to more clearly reveal the point defects.

Back to article page