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

This are the Torch models from CAM originated from Giacomo Pedretti

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

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

UNIFIT is a highly flexible program for fitting theories to experimental data.

Literature review on ML-enabled DFT for AI meeting

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-9. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.

Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/

Repository containing utilities for creating documentations.

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

SPEX documentation