论文标题
通过Gromov-Wasserstein距离分类原子环境
Classification of atomic environments via the Gromov-Wasserstein distance
论文作者
论文摘要
解释分子动力学模拟通常涉及对局部原子环境的自动分类，以识别目标区域。现有方法通常仅限于少量参考结构，仅包括有关局部化学成分的有限信息。这项工作建议使用Gromov-Wasserstein（GW）距离的变体来量化局部原子环境与一组任意参考环境之间的差异，以对原子位移，缺失原子和化学成分的差异敏感。这涉及将局部原子环境描述为有限的度量测量空间，该空间的其他优点是不需要将当地环境以原子为中心，并且对材料类别没有任何假设。数值示例说明了算法的功效和多功能性。
Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the Gromov-Wasserstein (GW) distance to quantify the difference between a local atomic environment and a set of arbitrary reference environments in a way that is sensitive to atomic displacements, missing atoms, and differences in chemical composition. This involves describing a local atomic environment as a finite metric measure space, which has the additional advantages of not requiring the local environment to be centered on an atom and of not making any assumptions about the material class. Numerical examples illustrate the efficacy and versatility of the algorithm.
