Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties
2016 IEEE Pacific Visualization Symposium (PacificVis) (2016)
April 19, 2016 to April 22, 2016
Harsh Bhatia , Lawrence Livermore National Laboratory
Attila G. Gyulassy , The University of Utah
Valerio Pascucci , The University of Utah
Martina Bremer , San Jose State University
Mitchell T. Ong , Lawrence Livermore National Laboratory
Vincenzo Lordi , Lawrence Livermore National Laboratory
Erik W. Draeger , Lawrence Livermore National Laboratory
John E. Pask , Lawrence Livermore National Laboratory
Peer-Timo Bremer , Lawrence Livermore National Laboratory
Exploration of atomic trajectories is fundamental to understanding and characterizing complex chemical systems important in many applications. For instance, any new insight into the mechanisms of ionic migration in catalytic materials could lead to a substantial increase in battery performance. A new statistical measure, called the relative-angle distribution, has been proposed to understand complex motion - whether Brownian, ballistic, or diffusive. The relative-angle distribution can be represented as a collection of 1D histograms, but is currently created in a slow, offline process, making any parameter exploration a tedious and time-consuming task. Furthermore, the resulting plot can hide uncertainty in both the data and the visualization. As a result, once rastered or printed at a fixed resolution, these histograms can be misleading. We present a new analysis tool for the exploration of atomic trajectories that combines an interactive histogram visualization with uncertainty information for both data and plotting errors, and is also linked to an interactive 3D display of trajectories. Our tool enables a holistic exploration of trajectories previously not feasible, with the potential for significant scientific impact. In collaboration with domain experts, we have deployed our tool ta analyze molecular dynamics simulations of lithium-ion diffusion. Users have found that the tool significantly accelerates the exploration process and have used it to validate a number of previously unconfirmed hypotheses.
H. Bhatia et al., "Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties," 2016 IEEE Pacific Visualization Symposium (PacificVis)(PACIFICVIS), Taipei, Taiwan, 2016, pp. 120-127.