论文标题
数据分析软件框架2DMAT及其应用于二维材料结构的实验测量
Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures
论文作者
论文摘要
已经开发了一个开源数据分析框架2DMAT，用于测量二维材料结构。 2DMAT提供了五种分析方法：（i）Nelder-Mead优化，（ii）网格搜索，（iii）贝叶斯优化，（iv）副本交换蒙特卡洛法和（v）蒙特卡洛人的种群减少蒙特卡洛方法。通过并行计算实现方法（ii）至（v），这不仅对个人计算机，而且对于超级计算机也很有效。当前版本2DMAT适用于总反射高能量高能正体衍射（TRHEPD），表面X射线衍射（SXRD）和较低的Electrent（SX-RAY衍射（SXRD）和较低的Electrents（le-Electration）（le-Electration）的实验（Le-Electrations），并跨度差异（Le-Electrations），并跨度差异）来自原子位置的给定数据集的强度数据。分析方法是一般的，也可以应用于其他实验和问题。
An open-source data-analysis framework 2DMAT has been developed for experimental measurements of two-dimensional material structures. 2DMAT offers five analysis methods: (i) Nelder-Mead optimization, (ii) grid search, (iii) Bayesian optimization, (iv) replica exchange Monte Carlo method, and (v) population-annealing Monte Carlo method. Methods (ii) through (v) are implemented by parallel computation,which is efficient not only for personal computers but also for supercomputers.The current version of 2DMAT is applicable to total-reflection high-energy positron diffraction (TRHEPD), surface X-ray diffraction (SXRD), and low-energy electron diffraction (LEED) experiments by installing corresponding forward problem solvers that generate diffraction intensity data from a given dataset of the atomic positions. The analysis methods are general and can be applied also to other experiments and problems.
