During structure relaxation, these structures are refined to identify the most stable configurations using energy minimization. However, random structure generation often produces several low-density ...

SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...

CSP is typically conducted in two stages: structure exploration and structure relaxation. In the first stage, a large number of potential structures are generated, often at random, for which various ...