The second is the pyvista package which is a convenient set of wrapping functions over the VTK (Visualization ToolKit). This engine can be employed for molecular rendering and it performs particularly well for visualizing high-dimensional, grid-based descriptors in context of conformer ensembles (Figure ). Highly dimensional grid-based descriptors are particularly hard to interpret by a chemist without relying on the visual representation. Figure illustrates the directions of the maximal variance in the ASO and average electronic indicator field (AEIF) descriptors, corresponding to the locations of largest steric and charge distribution diversity in the BPA catalyst library (see also Figures ).