The geometry comparison was conducted using V_sim software. Color-coded representations of bonds were employed, reflecting the varying bond lengths within the molecules, as shown in Figures . By visualization, we found that except three cases (cyclooctatetraene, propadiene-12, and C 11 -008), the predicted geometries by ANN potential are similar to DFT, however, some bond lengths are not identical. To quantify the discrepancy in bond and angles, we did bond and angle analysis by employing cheminformatics library RDKit. Based on this analysis, we found that the C-C-C and C-C-H angles and C-C bond lengths obtained from the ANN potential are generally in agreement, and the C-C bonds are slightly underestimated by the ANN potential. However, for H-C-H angles and C-H bonds, no correlation is observed despite similar geometries from DFT and the ANN potential (Figure ).