The PRACE Spring school on Modeling Materials using HPC and AI/ML

from Tuesday, 15 June 2021 (12:00) to Friday, 18 June 2021 (17:30)


        : Sessions
    /     : Talks
        : Breaks
15 Jun 2021
16 Jun 2021
17 Jun 2021
18 Jun 2021
AM
08:45 Introduction to ML: Representations - Prof. Milica Todorovic (University of Turku)   ()
09:45 --- break ---
10:15 Introduction to ML: Kernel methods - Prof. Milica Todorovic (University of Turku)   ()
11:15 --- break ---
11:45 Hands-on: Kernel methods and representations - Prof. Milica Todorovic (University of Turku)   ()
08:30 Introduction to ab-initio simulation in VASP - Dr Martijn Marsman (University of Vienna)   ()
09:45 --- break ---
10:15 Electronic convergence - Dr Martijn Marsman (University of Vienna)   ()
11:30 --- break ---
08:30 Introduction to molecular dynamics - Prof. Tomáš Bučko (Comenius University in Bratislava)   ()
09:45 --- break ---
10:15 Machine learning force fields - Prof. Georg Kresse (University of Vienna)   ()
11:30 --- break ---
PM
13:00 Opening - Dr Lukáš Demovič (Slovak Academy of Sciences)   ()
13:15 Brief introduction to HPC environment - Dr Filip Holka (Centre of Operations, Slovak Academy of Sciences)   ()
13:45 --- break ---
14:00 onDemand: how to & accounts activation - Dr Michal Pitoňák   ()
14:30 Jupyter notebooks interface & ML with Python - Miloslav Valčo   ()
12:45 --- break ---
14:00 Chemical structure search using ML - Prof. Milica Todorovic (University of Turku)   ()
15:00 --- break ---
15:15 Hands-on: Chemical structure search using ML - Prof. Milica Todorovic (University of Turku)   ()
16:15 --- break ---
16:30 Advanced applications of ML - Prof. Milica Todorovic (University of Turku)   ()
12:00 Symmetry and sampling in reciprocal space - Dr Martin Schlipf (University of Vienna)   ()
13:00 --- break ---
14:00 VASP hands-on session 1: Atoms and molecules - Dr Martin Schlipf (University of Vienna) Dr Marie-Therese Huebsch Dr Martijn Marsman (University of Vienna) Henrique Miranda (University of Luxembourg)   ()
15:30 --- break ---
16:00 VASP hands-on session 2: Bulk systems - Dr Marie-Therese Huebsch Henrique Miranda (University of Luxembourg) Dr Martin Schlipf (University of Vienna) Dr Martijn Marsman (University of Vienna)   ()
12:00 High performance computing with VASP - Dr Martin Schlipf (University of Vienna)   ()
13:00 --- break ---
14:00 VASP hands-on session 3: Surface science - Dr Ferenc Karsai (University of Vienna) Dr Andreas Singraber (University of Vienna) Dr Martin Schlipf (University of Vienna) Dr Marie-Therese Huebsch   ()
15:30 --- break ---
16:00 VASP hands-on session 4: Molecular dynamics - Dr Ferenc Karsai (University of Vienna) Dr Andreas Singraber (University of Vienna) Dr Marie-Therese Huebsch Dr Martin Schlipf (University of Vienna)   ()