Visualization

Recently we have developed a tool, QMole, which can render 3D visualisations of quantities such as the electron density, current-density, molecular orbitals etc. as well as quantities like the electron-localisation function.

These developments are powered by the Plotly package and provide user-firendly html outputs that can be opened in any browser. A recent example of a stagnation plot, which depicts lines separating vortices in the current vector field is shown below. The plots are interactive, allowing the user to zoom in and pan to examine details. Clicking on a particular type of point in the legend toggles whether is is shown in the plot.