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Literature review on machine learning density functional theory (ML-DFT) and related topics
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All-electron FLAPW DFT code FLEUR developed at IAS-1@FZJ.
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Single crystal diffraction data reduction - work in progress. Formerly NSXTool.
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Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/
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Code for generation & analysis of an AiiDA database of single impurity embeddings into elemental crystals
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Notes from JW’s participation in The Carpentries course “Instructor Training”, date Mar 4-5, 2024.
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Workthrough by Johannes Wasmer of tutorial. Davis David. How to Write Configuration Files in Your Machine Learning Project. Medium. 2020.
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Course HDSLEE Introduction and Fundamentals of Machine Learning
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Release version of a Java based GUI for case creation and SolutionMonitor for containmentFoam
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The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport
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Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-11. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.
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