Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures
Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures
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数据分析软件框架2DMAT及其在二维材料结构实验测量中的应用
DOI：
10.1016/j.cpc.2022.108465
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发表时间：
2022
影响因子：
6.3
通讯作者：
Hoshi Takeo
中科院分区：
文献类型：
--
作者：
Motoyama Yuichi;Yoshimi Kazuyoshi;Mochizuki Izumi;Iwamoto Harumichi;Ichinose Hayato;Hoshi Takeo
开发了一个开放源代码的数据分析框架2DMAT，用于二维材料结构的实验测量。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）副本交换蒙特卡罗方法，（v）群体退火蒙特卡罗方法。方法（ii）至（v）通过并行计算来实现，这不仅对于个人计算机而且对于超级计算机都是有效的。当前版本的2DMAT适用于全反射高能正电子衍射（TRHEPD），表面X射线衍射（SXRD）和低能电子衍射（LEED）实验，通过安装相应的前向问题求解器，从给定的原子位置数据集生成衍射强度数据。分析方法是通用的，也可以应用于其他实验和问题。程序摘要程序标题：2DMATCPC程序文件库链接：https：//doi.org/10.17632/c2t3vzbx9f.1开发人员的存储库链接：www.example.com海洋胶囊：www.example.com条款：GNU通用公共许可证v3.0编程语言：Python 3外部例程/库：Numpy，Scipy，Tomli，mpy4py问题性质：实验测量数据分析解决方法：优化，基于网格的全局搜索，Monte Carlo方法。
An open-source data-analysis framework2DMAThas been developed for experimental measurements of two-dimensional material structures.2DMAToffers 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.Program summaryProgram Title:2DMATCPC Library link to program files:https://doi.org/10.17632/c2t3vzbx9f.1Developer's repository link:https://www.pasums.issp.u-tokyo.ac.jp/2dmat/Code Ocean capsule:https://codeocean.com/capsule/7260490Licensing provisions:GNU General Public License v3.0Programming language:Python 3External routines/libraries:Numpy, Scipy, Tomli, mpy4pyNature of problem:Analysis of experimental measurement data.Solution method:Optimization, grid-based global search, Monte Carlo method.