Additionally, the presence of peaks in the diffraction data of newly discovered compounds, complex materials, or multi-phase systems further exacerbates this challenge. Over the past few decades, Rietveld refinement, simulated annealing, and evolutionary algorithms have been developed to address this problem by iteratively fitting data to potential candidate structures. Several widely used software tools, such as FullProf, the General Structure Analysis System (GSAS), GenX, TOtal Pattern Analysis Solutions (TOPAS), and Materials Analysis Using Diffraction (MAUD), are available for this purpose. While these methods have been successful, they often require significant domain expertise, computational resources, and manual intervention, particularly when dealing with ambiguous or incomplete data.