HDS-LEE discussion group on MLOps, September 2022.

Project outline for HDS-LEE monitoring process, October 2022.

a collaborative formulary for generalised hypergeometric functions

The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport

Reusable LaTeX resources (figures, lists, tables, equations) for documents (presentations, theses, papers).

Literature review on ML-enabled DFT for AI meeting

PhD project notes.

Entangle server for detector of SAPHiR (and maybe POWTEX) instrument

Master thesis "Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method". 2021.

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

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

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