To add the capability of structure transformations, we incorporated transformed structures of four types (detailed in Figure ): supercells, strained systems, and pvacancy/substitution defects. These transformations are implemented using Pymatgen, which builds the transformed structure alongside a textual description of the transformation. For each transformation, we detail the ranges of parameters used: for the supercell transformation, we included scaling factors from 1 to 3 for the a/b/c dimensions, limiting the total number of sites in a conventional representation of the supercell to 20. Secondly, for the strain transformation, we applied a linear tensile strain ranging from 0 to 10% in each direction. Third, for vacancies, we removed one selected site from the structure in its conventional representation. Fourth, we implemented substitutions by percentage, where we replaced an atomic site with a chosen element from the periodic table, based on the selected overall percentage of substitutes in the cell. For all these structures, CIFs are generated and added to the dataset in a conventional representation.