to 6, as expected as shown in Fig. . A similar trend is observed for LaB 6 , where the input XRD pattern has 13 peaks (Fig. ), but the DGPT model initially predicts 14 peaks (Fig. ). This discrepancy is also corrected with ALIGNN-FF optimization. On the other hand, for the HfC case shown in Fig. , the predicted XRD pattern consistently matches the correct number of peaks, suggesting that ALIGNN-FF optimization may not be necessary in this case. We further quantify these observations with mean absolute error (MAE) values, comparing the target and predicted XRD patterns. The structure with the lower MAE can be considered the better candidate structure for the XRD pattern. Moreover, while for the above analysis simulated XRD patterns were used as inputs, the same for experimental patterns is shown in Fig. . The experimental XRD pattern is scaled between 0 and 1 and peaks less than 0.04 as a threshold value are removed to align with the training based simulated data. Interestingly, we observe excellent agreement for Si and LaB 6 case, but for HfC case we observe noticeable difference.