SMACT Subsequently, Chemeleon sampled structures only for compositions that passed the chemical filters, with additional details provided in Supplementary Note S1. These generated structures were evaluated by calculating the energy above the thermodynamic convex hull relative to phase diagram entries in the Materials Project database. Metastable structures were defined as those with an energy is lower than 0.15 eV/atom of energy above the convex hull. Given the large number of generated structures MACE-MP, was employed for preliminary geometry optimization and energy calculation, identifying potential metastable structures. Finally, the energy calculations for the pre-screened structures were performed using density functional theory (DFT) following geometry optimization. This workflow facilitated the construction of new phase diagrams and the identification of potential novel compounds. The details of workflows for each system are summarized in Supplementary Figure .