Explore projects

HDS-LEE discussion group on MLOps, September 2022.

Poster for Psi-k 2022 conference

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

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

PhD project notes.

(Submodule of main) PhD project, public notes.

Literature review on machine learning density functional theory (ML-DFT) and related topics

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

Code for generation & analysis of an AiiDA database of double transition metal impurity embeddings into the topological insulator Bi2Te3.

Fork of https://iffgit.fz-juelich.de/mozumder/Master_Thesis_Mozumder .

Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.

This are the Torch models from CAM originated from Giacomo Pedretti

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

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 transport calculation code based on the real-space finite-difference formalism within the framework of the density functional theory

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

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