NOMAD has developed a suite of Virtual Reality (VR) tools for HTC Vive, Google Cardboard (Android), GearVR and the LRZ CAVE-like installation that can be used to explore chemical simulations in the field of materials science. In particular, crystal structures, Fermi surfaces, molecular-dynamics trajectories (with or without electron density), and electron-hole pairs (excitons) can be explored.

NOMAD has exhibited the VR simulations at a number of events. For example, the systems were demonstrated in the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017) during the poster session on 31 August 2017 (see abstract, poster).

In addition, an overview of the system was published at the 4th International Conference on Augmented Reality, Virtual Reality and Computer Graphics (SALENTO AVR 2017) (Article (Springer)Preprint). The post-processed dataset was also used to provide stereoscopic, 360° panoramic videos for outreach.

HTC Vive examples

Crystal structures, molecular dynamics (from xyz), electron density, Fermi surfaces and excitons can be visualized using the software

Google Cardboard (Android) examples

 

Crystal structures, molecular dynamics (from xyz), electron density, and Fermi surfaces can be visualized using the software

Gear VR examples

 

Crystal structures, molecular dynamics (from xyz) and electron density can be visualized using the software

LRZ CAVE-like installation examples

 

Crystal structures, molecular dynamics (from xyz), electron density, Fermi surfaces and excitons can be visualized using the software

Thanks

We would like to thank all software users for their valuable inputs, and those users who provided us with example systems.

Patrick Rinke (Department of Applied Physics, Aalto University), posed for the images showing the virtual reality devices. Photographs by Erika Krimmer (LRZ) and Rubén García-Hernández (LRZ).