For the remaining complexes, the assignment depends on their coordination geometry and relative metal radius. For cases with multiple ground state spins within a given coordination geometry, the model uses the relative metal radius as a distinguishing criterion (indicated by the orange rhombus in Figure ). For this step, we define a specific cut-off for each combination of metal and coordination geometry (Table in the SI). If the relative metal radius falls below the designated cut-off value, the ground state spin is assigned as the lowest possible spin state. Note that for d 4 octahedral as well as d 6 square planar or trigonal bipyramidal complexes, the lowest spin state is assigned as triplet based on the pattern discerned in the dataset.