@@ -6,5 +6,8 @@ Today the computation of large numbers of DFT data are becoming a routine task,
At the three-day workshop we will provide tutorials and hands-on classes that cover the complete chain from high-throughput electronic structure calculations to the computation of phase diagrams. Day 1 will focus on automated workflows for the generation of DFT data. On day 2 we will discuss the parameterization and validation of interatomic potentials from DFT reference data. Day 3 will then introduce the methods and tools for the computation of thermodynamic properties and phase diagrams.
<iframewidth="560"height="315"src="https://www.youtube.com/embed/8NP3DpUkg6U"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
Workflow management with pyiron (motivation, intro to workflows and pyiron, computation of the properties that were introduced in the first tutorial with pyiron)
Marvin Poul (MPIE Düsseldorf)
<iframewidth="560"height="315"src="https://www.youtube.com/embed/5BUQY1TQs2M"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
Atomic interactions - from classical to machine learning potentials (background and motivation, short history of interatomic potentials), creating and validating interatomic potentials (application range, validation tests, active learning)
Ralf Drautz (RUB Bochum)
<iframewidth="560"height="315"src="https://www.youtube.com/embed/zISqYTfQN4w"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
### <font style="color:#B71C1C" face="Helvetica" > Tutorial IV </font>
Three classes of interatomic potentials and their parameterization (EAM - atomicrex, NNP-runner and ACE-pacemaker)
Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum)
<iframewidth="560"height="315"src="https://www.youtube.com/embed/ATfGcrv5kUU"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
<iframewidth="560"height="315"src="https://www.youtube.com/embed/dZYjEw_huOg"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
### <font style="color:#B71C1C" face="Helvetica" > Hands-on: Fitting three classes of interatomic potentials and their parameterization </font>
Creating and validating EAM (atomicrex), NNP (runner) and ACE (pacemaker)
Niklas Leimeroth (TU Darmstadt), Alexander Knoll (Georg-August-Universität Göttingen), Moritz Schäfer (Georg-August-Universität Göttingen), Yury Lysogorskiy (RUB Bochum)
<iframewidth="560"height="315"src="https://www.youtube.com/embed/aZrzKA4ncVQ"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>
<iframewidth="560"height="315"src="https://www.youtube.com/embed/XehDHBqKK6Q"title="YouTube video player"frameborder="0"allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture"allowfullscreen></iframe>