論文

査読有り 本文へのリンクあり
2022年11月

Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures

Computer Physics Communications
  • Yuichi Motoyama
  • ,
  • Kazuyoshi Yoshimi
  • ,
  • Izumi Mochizuki
  • ,
  • Harumichi Iwamoto
  • ,
  • Hayato Ichinose
  • ,
  • Takeo Hoshi

280
開始ページ
108465
終了ページ
108465
記述言語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.cpc.2022.108465
出版者・発行元
Elsevier BV

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. Program summary: Program Title: 2DMAT CPC Library link to program files: https://doi.org/10.17632/c2t3vzbx9f.1 Developer's repository link: https://www.pasums.issp.u-tokyo.ac.jp/2dmat/ Code Ocean capsule: https://codeocean.com/capsule/7260490 Licensing provisions: GNU General Public License v3.0 Programming language: Python 3 External routines/libraries: Numpy, Scipy, Tomli, mpy4py Nature of problem: Analysis of experimental measurement data. Solution method: Optimization, grid-based global search, Monte Carlo method.

リンク情報
DOI
https://doi.org/10.1016/j.cpc.2022.108465
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85134876146&origin=inward 本文へのリンクあり
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85134876146&origin=inward
ID情報
  • DOI : 10.1016/j.cpc.2022.108465
  • ISSN : 0010-4655
  • SCOPUS ID : 85134876146

エクスポート
BibTeX RIS