Another limitation of this work is the inherent sparsity of the data. The configurationally diverse complexes in the data set ensure the generality of the trained models. However, minimal structural we selected 383 well-defined Fe(II) complexes with the charges {0,+1,+2} from a reported TMC database. Both HS and LS states were assigned to each complex and 28834 spin-state-specific conformers were generated via CREST and optimized at the B97-3c level. The single-point energy was calculated using TPSSh/ def2-TZVP with the D4 correction. Complexes in this curated data set have varied charge and spin state properties.