Interactive VR visualization of molecular simulation data

PN 7-8

Project description

Models that map abstract processes of nature into something that a human brain can understand are of central importance in the natural sciences. Immersive simulations can put this idea to the extreme in producing models that virtually can be grasped. This project aims at porting the augmented reality (AR) and virtual reality (VR) techniques developed in this project network to a chemistry-based application. In chemistry, three-dimensional models of molecules are central to the understanding of structure, properties, and reactivity. Compared to usual screen-based computer graphics, AR/VR setups have great potential to allow a much more natural inspection of complex topologies.

On the other hand, traditional desktop PCs are crucial for the workflow of computational chemists. Hence, another aim of the project is to investigate the use of AR-PC hybrid setups and therefore enhance the well-established techniques used by domain experts. In the VR/AR environment, our particular focus is immersive parameter space analysis, i.e. the users can modify the structures and inspect molecular properties (like multipole moments, and magnetic anisotropies) as a function of molecular structure. This will be achieved by machine-learned models based on first-principles quantum-chemical calculations. For the final step of this project, we envision a feedback loop to trigger automatic updates of the high-level model based on the user’s interaction.

Project information

Project title Interactive VR visualization of molecular simulation data
Project leaders Andreas Köhn (Michael Sedlmair)
Project staff Tobias Rau, doctoral researcher
Project partners

Johannes Kästner (PN 3) with the adoption of machine-learned models based on first-principles quantum-chemical calculations into VR/AR

Tobias Isenberg (Inria) with the exploration of AR-PC hybrid setups and studies concerning human-computer interaction (HCI)

Markus Reiher (ETH Zürich) with the investigation of semi-empirical quantum-chemical models in a VR/AR scenario

Project duration November 2022 - December 2025
Project number PN 7-8

Publications PN 7-8

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