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aiida-kkr-ml: Development of a surrogate machine learning model for the acceleration of density functional calculations with the Korringa-Kohn-Rostoker method
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Repository containing utilities for creating documentations.
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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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Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io
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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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Docker Images for building GR on various platforms.
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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 -
Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.
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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 -
Docker Images for building GR on various platforms.
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Docker Images for building GR on various platforms.
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SPEX documentation
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Computational model to study tissue growth - focusing on the homeostatic pressure - with the least amount of complexity possible.
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Updated
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Repository holding the test files from releases of Fleur
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Docker Images for building GR on various platforms.
