Study of Commodity VR for Computational Material Sciences

[Image: see text] Recent advancements in virtual reality (VR) devices and software environments make it possible to easily incorporate this technology for many applications, including computational materials science. For studying three-dimensional (3D) structure models and related chemical information, we focused on using a commodity VR device (VIVE) and an authoring tool (Unity). To visualize 3D chemical structures, disturbances like judder due to dropped frames should be eliminated from the VR experience to improve simulations. We propose a simple evaluation method that is straightforward for the nonexpert or novice VR user. We examine the major visualization representations including ball, ball and stick, and isosurface systems. For systematic benchmark measurements, a pendulum from the VR device was used to generate periodic oscillatory motion during measurements of a time series in frames per second (fps). For VIVE with a refresh rate of 90 Hz, judder occurred when less than 90 fps. We demonstrated the system size limitations for the results of molecular dynamics simulations of phase separation of ABA block copolymers and experimental observations of filler morphologies in rubber.