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Literature review on ML-enabled DFT for AI meeting

PhD project notes.

(Submodule of main) PhD project, public notes.

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

This are the Torch models from CAM originated from Giacomo Pedretti

All-electron FLAPW DFT code FLEUR developed at IAS-1@FZJ.

Docker Images for building GR on various platforms.

Docker Images for building GR on various platforms.

Workshop held at the HDS-LEE Retreat 2023, https://www.hds-lee.de/events/hds-lee-retreat-2023/. Mirrors: https://jugit.fz-juelich.de/hds-lee/2023-retreat/workshop-get-started-with-mlops, https://codebase.helmholtz.cloud/hds-lee/2023-retreat/workshop-get-started-with-mlops.

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