ODAT-SE -- an open framework for data analysis
Open Data Analysis Tool for Science and Engineering (ODAT-SE) is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. It has been developed by the name 2DMAT, and since version 3.0, it is organized as an open platform for data analysis by modularizing direct problem solvers and search algorithms.
As the standard direct problem solver, the experimental data analysis software for two-dimensional material structure analysis is prepared. The direct problem solver gives the deviation between the experimental data and the calculated data obtained under the given parameters such as atomic positions as a loss function used in the inverse problem. The optimal parameters are estimated by minimizing the loss function using a search algorithm. For further use, the original direct problem solver or the search algorithm can be defined by users. ODAT-SE offers wrappers of direct problem solvers for some of quantum beam diffraction experiments such as the total-reflection high-energy positron diffraction (TRHEPD) experiment. As algorithms, it offers some minimizers such as the Nelder-Mead method and some samplers such as the population annealing Monte Carlo method.
Requirement
- Python3, numpy, tomli, scipy (optional), mpi4py (optional), physbo (optional)
License
The distribution of the program package and the source codes for ODAT-SE follow Mozilla Public License version 2 (MPL v2).
Copyright (c) <2020-> The University of Tokyo. All rights reserved.
This software was developed with the support of "Project for Advancement of Software Usability in Materials Science" of The Institute for Solid State Physics, The University of Tokyo.
Authors
Y. Motoyama (ISSP, University of Tokyo),
K. Yoshimi (ISSP, University of Tokyo),
T. Aoyama (ISSP, University of Tokyo),
T. Hoshi (National Institute for Fusion Science).