Starting from the original database that was extracted from the CSD, we construct a smaller, representative, albeit diverse set through stratified sampling. We then determine the ground state spin of each individual complex through density functional theory (DFT) computation using the B3LYP* functional and filter out ambiguous cases. The resulting TM-GSspin dataset is systematically analyzed to identify correlations between the structural and electronic features of the complexes and their ground state spins. Based on the extracted patterns and relationships, we construct rule-based empirical and interpretive random forest models for ground state spin assignment in first row TM complexes. These models are integrated into cell2mol, enabling the assignment of total charge, OS, and ground state spin of TM complexes directly from crystallographic information files.