SI-ternary-chalcogenides-genAI

This dataset includes all predicted ground-state structures of ternary chalcogenides generated using the Chemeleon generative model. The thermodynamic stability of each structure was assessed using the GRACE machine learning interatomic potential, with reference data obtained from the Materials Project (MP). The JSON file contains the CIF filenames together with the corresponding MP-IDs of the identical structures identified in the Materials Project database, as determined using StructureMatcher in Pymatgen framework.