is also known as compatibility check. 2. Automatic workflow for stepwise structure pre-relaxation using ML-IAPs. 3. Obtaining (a) the formation energy and (b) energy above the convex hull, from a given reference materials database (illustrated here with the Materials Project), and plotting the phase diagram for predicted materials. These features are built mainly based on PyXtal 11 , ASE 12 and pymatgen . There are also a set of utilities for result visualization and analysis (formation energy calculation, energy data plotting). In this context, CrySPR can play a vital role by providing an efficient framework for structure optimization, prediction and validation, especially in the era of generative algorithms such as variational autoencoders (VAEs) , generative adversarial networks (GANs) , diffusion models , transformers , flow-based approaches , producing a large number of possible crystal structures that need to be tested for stability and relaxation rapidly.