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Single crystal diffraction data reduction - work in progress. Formerly NSXTool.

Fork of https://iffgit.fz-juelich.de/mozumder/Master_Thesis_Mozumder .

About the fork origin:

These notebooks accompany the data for mozumder's master thesis "Design of magnetic interactions in doped topological insulators", 2022-04. The data, in the version used for the master thesis submission, is now available on /Data/ias-1/wasmer/import/220412_mozumder_master-thesis.

About the fork:

This fork is about picking up the work where mozumder left off. Specifically, about ML prediction of the Jij interaction (ultimate chapter in his thesis).

What follows is the orignal repository description.

Working of kkr_combine_imps_wc , CPA calculation and ML that includes:

kkr_combine_imps_wc calculations, data and relevant plots CPA calculations, data and plot ML approach

aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method

Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io

Working of kkr_combine_imps_wc , CPA calculation and ML that includes:

kkr_combine_imps_wc calculations, data and relevant plots CPA calculations, data and plot ML approach

Computational model to study tissue growth - focusing on the homeostatic pressure - with the least amount of complexity possible.

aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method