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

中文翻译：

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晶体结构预测的探索与优化：盆地跳动与准随机抽样相结合

我们描述了蒙特卡洛盆地跳跃全局优化程序的实现，用于预测分子晶体结构。在晶体结构预测的混合方法QR-BH中，盆地跳跃法与准随机结构生成相结合，QR-BH将准随机序列提供的低差异采样与盆地跳跃在定位低能结构时的效率相结合。通过对一组单组分分子晶体和共晶体的测试，我们证明QR-BH可以比纯准随机采样更快地定位低能结构，同时保持对识别重要的高能结构的有效位置重要的多晶型物。