Study of Commodity VR for Computational Material Sciences.

Area of Science:

• Computational materials science
• Virtual Reality (VR) applications
• Scientific visualization

Background:

• Advancements in VR technology enable its use in computational materials science for visualizing 3D structures.
• Effective visualization requires eliminating disturbances like judder (dropped frames) for improved simulations.
• Commodity VR devices (VIVE) and authoring tools (Unity) are accessible for this purpose.

Purpose of the Study:

• To propose a simple evaluation method for VR performance in materials science.
• To assess major 3D chemical structure visualization representations (ball, ball and stick, isosurface).
• To identify system size limitations for VR simulations.

Main Methods:

• Utilized a VIVE VR device and Unity authoring tool.
• Developed a straightforward evaluation method for nonexpert VR users.
• Employed a pendulum motion to generate periodic disturbances for benchmarking frame rates (fps).
• Measured performance against the VIVE's 90 Hz refresh rate to detect judder.

Main Results:

• Judder was observed when the frame rate fell below 90 fps on the VIVE device.
• The study demonstrated system size limitations for molecular dynamics simulations (ABA block copolymers) and experimental observations (rubber filler morphologies).
• The proposed evaluation method is simple and effective for assessing VR simulation quality.

Conclusions:

• A straightforward VR performance evaluation method is presented for computational materials science.
• Minimizing judder is crucial for accurate 3D chemical structure visualization in VR.
• System size limitations were identified, guiding future VR application development in materials science.