001017559 001__ 1017559
001017559 005__ 20231124201900.0
001017559 037__ $$aFZJ-2023-04199
001017559 041__ $$aEnglish
001017559 1001_ $$0P:(DE-Juel1)179506$$aHilgers, Robin$$b0$$eCorresponding author$$ufzj
001017559 245__ $$aWorkflow, data processing, data analysis and predictive ML scripts used for DFT-integrated machine learning methodology in combination with the FLAPW code FLEUR
001017559 250__ $$av1
001017559 260__ $$c2023
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001017559 3367_ $$06$$2EndNote$$aComputer Program
001017559 3367_ $$2ORCID$$aOTHER
001017559 3367_ $$2DataCite$$aSoftware
001017559 500__ $$aMIT License
001017559 520__ $$aThis code collection contains the Jupyter Notebooks, which were used to implement an integrated machine learning approach into AiiDA workflows, including submission scripts, the integrated machine-learning training, selection and prediction scripts, the processed data in a tabular form, the corresponding analysis, and visualization scripts and the integrated machine learning predictions and metrics themselves for each batch. The methodology has been used on magnetic 2D films with at most three 3d transition metal layers on five FCC noble metal substrate layers.  The purpose of this publication is to encourage and enable other scientists to implement the method and workflow of integrated machine learning, as described in our upcoming paper, themselves for their respective applications and ab initio codes.This work was performed as part of the Helmholtz School for Data Science in Life, Earth and Energy (HDS-LEE) and received funding from the Helmholtz Association of German Research Centres.
001017559 536__ $$0G:(DE-HGF)POF4-1212$$a1212 - Materials and Interfaces (POF4-121)$$cPOF4-121$$fPOF IV$$x0
001017559 536__ $$0G:(DE-Juel1)HDS-LEE-20190612$$aHDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)$$cHDS-LEE-20190612$$x1
001017559 65017 $$0V:(DE-MLZ)GC-1604-2016$$2V:(DE-HGF)$$aMagnetic Materials$$x0
001017559 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b1$$ufzj
001017559 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
001017559 8564_ $$uhttps://zenodo.org/records/10056614
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001017559 9141_ $$y2023
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