Poster for Psi-k 2022 conference

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

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

SPEX documentation

A collection of shell scripts and small python programms to help with the KKRnano program.

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

Literature review on ML-enabled DFT for AI meeting

HDS-LEE discussion group on MLOps, September 2022.

Release version of a Java based GUI for case creation and SolutionMonitor for containmentFoam

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-6. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.