Exploration and Optimization in Crystal Structure Prediction: Combining Basin Hopping with Quasi-Random Sampling

We describe the implementation of a Monte Carlo basin hopping (BH) global optimization procedure for prediction molecular crystal structures. The BH method is combined with quasi-random (QR) structure generation in hybrid prediction, QR-BH, which combines low-discrepancy sampling provided by QR sequences efficiency at locating low energy Through tests on set single-component crystals and co-crystals, we demonstrate that QR-BH provides faster location structures than pure sampling, while maintaining efficient higher are important identifying polymorphs.