论文标题
使用本地替代模式的原子结构搜索
Atomistic structure search using local surrogate mode
论文作者
论文摘要
我们描述了与全球结构搜索方法结合使用的局部替代模型。该模型遵循高斯近似电势(GAP)形式主义,基于原子位置描述符的平滑重叠,而使用Mini Batch $ K $ -MEANS则减少了本地环境的稀疏性。该模型在原子全局优化X框架中实现,并用作盆地跳结构搜索中局部放松的部分替代。该方法对于多种原子系统(包括分子,纳米颗粒,表面支撑的簇和表面薄膜)来说是可靠的。展示了本地替代模型的结构搜索环境中的好处。这包括从较小的系统转移学习的能力,以及进行并发多层计量学搜索的可能性。
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based on a the smooth overlap of atomic positions descriptor with sparsification in terms of a reduced number of local environments using mini-batch $k$-means. The model is implemented in the Atomistic Global Optimization X framework and used as a partial replacement of the local relaxations in basin hopping structure search. The approach is shown to be robust for a wide range of atomistic system including molecules, nano-particles, surface supported clusters and surface thin films. The benefits in a structure search context of a local surrogate model are demonstrated. This includes the ability to transfer learning from smaller systems as well as the possibility to perform concurrent multi-stoichiometry searches.