Summary

Post-processing and analysis of atomistic simulations are essential steps to extract knowledge from the computed trajectories. Many commonly used algorithms are already implemented in OVITO and ready to be used on large datasets containing up to billions of atoms.

During day 1 you will learn how to load your simulation outputs into OVITO and process them in the graphical user interface using the built-in algorithms. We will discuss the most important tools and practice using them in hands-on exercises.

On day 2 we will look at the development of custom processing algorithms using OVITO’s Python extension interface, which lets you solve more complex analysis tasks.

On the last day we will step away from the graphical user interface and take a look at automated workflow scripts. This feature of OVITO lets you generate batch analysis pipelines that may be executed on HPC infrastructure to perform computationally intensive data analysis and visualization tasks in a reproducible way.

About

Dr. Daniel Utt is a postdoc in the Materials Modelling Group at TU Darmstadt. He has more than 6 years of experience working with OVITO - utilizing its advanced features in his research. This course is sponsored by the German NHR4CES project, which seeks to provide training and support to the computational materials science community.

Format

The workshop will be held online using Zoom and offered free of charge. Registration is required for administrative purposes only.

A detailed program and workshop materials will be made available to participants at a later date.

Schedule

Tue, Nov 15, 2022: 1:00 PM - 5:00 PM

Wed, Nov 16, 2022: 1:00 PM - 5:00 PM

Thu, Nov 17, 2022: 1:00 PM - 5:00 PM

all times in Central European Time / UTC+1

Two time slots are offered for participants from European and American time zones. Registration for the American time slot can be found here: Visualization and analysis of atomistic simulation data in OVITO (PST-EST)

Disclaimer

Financial support by NHR4CES is gratefully acknowledged. This course and the organizer are neither sponsored by nor officially affiliated to the OVITO GmbH.

Visualization and analysis of atomistic simulation data in OVITO (CET)