Figure (a) shows the DFT-simulated ground-state PDOS of Si atom in the diamond Si, where the gray dotted line corresponds to the PDOS related to the s-orbitals and the gray solid line corresponds to that about p-orbitals. The yellow solid line represents the sum of them. In the valence band, three main peaks can be observed: The peak highlighted with the yellow background on the lowest energy side is primarily composed of s-orbitals. The second peak consists of hybridized s-and p-orbitals, and the third peak is primarily composed of p-orbitals. In the conduction band, a strong peak composed of p-and s-orbitals can be observed at the onset. Generally, in the case of Si-K edge, two prominent peaks can be observed: a strong peak near the onset and another peak around 13 eV, as indicated by blue hatches in Fig. . The dataset includes various crystal structures of Si besides diamond-structured Si, resulting in a variety of spectral shapes for the Si-K edge and the corresponding ground-state PDOS. From the results in Figs. )-(e), it can be observed that the ground-state PDOS of both valence and conduction bands, including the spectral shapes near the Fermi level, were generally predicted. In the results of Fig. (e), the MSE is large, which is caused by the similarity in the shape of the Si-K edge, while the shape of the ground state PDOS differs. The details of the result with low accuracy were described in Supplementary Material A.