Explore GitLab
Discover projects, groups and snippets. Share your projects with others
-
-
-
-
-
(Submodule of main) PhD project, public notes.
-
PhD project notes.
-
-
Literature review on ML-enabled DFT for AI meeting
-
A collection of shell scripts and small python programms to help with the KKRnano program.
-
-
aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method
-
Repository containing utilities for creating documentations.
-
Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/
-
Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io
-
-
Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/
-
Docker Images for building GR on various platforms.
-
Master thesis "Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method". 2021.
-
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 -
Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.
