The dataset used for this work is taken from the JARVIS-DFT database, which includes nearly 80,000 atomic structures and several material properties derived from density functional theory and powder X-ray diffraction patterns. From an atomic structure and a given X-ray wavelength (here Cu Kα), the corresponding PXRD patterns can be easily calculated. The PXRD pattern was computed from the atomic structure by first calculating the reciprocal lattice vectors and interplanar spacings d hkl for each set of Miller indices (hkl).