(available in the Materials Data Repository ). The assessment is carried out utilizing the Pearson coefficient as a quantitative measure of spectral similarity. As part of the pre-processing procedure, the y-axis values of phonon DOS were scaled by the total area of DOS (normalization) for the unit cell basis. Notably, the direct comparison (labeled as unshifted in Figure ) across 14 materials (BP, GaP, AlAs, AlSb, ZnTe, ZnSe, CdSe, CdTe, BeTe, GeTe, InP, MgO, NaCl, KCl) exhibits a modest correlation in the DOS plots obtained by our workflow and from the phonon-db. The DOS curves look similar but with an obvious major peak shift (Figure ). To determine the origin of the observed x-shift in the highest peaks, we compared all inputs provided in phonon-db. The root cause of the observed shift appears to be the underestimation of lattice parameters in phonon-db, coupled with substantially lower energy cutoff values (ENCUT) for structure relaxation. In contrast, our workflow adopted a consistent ENCUT of 600 eV (as listed in Table ), promoting enhanced accuracy and convergence. The volume difference of the relaxed structures due to the difference in choice of ENCUT is plotted in Figure . The consequential adjustment in the x-shift (better alignment as shown in Figure ) improves the averaged Pearson coefficients, rising from 0.41 to 0.82 for the evaluated 14 materials (Figure ).