The ParaView project already has a number of features for chemistry, but in the last few days we have merged a number of additional features you may find useful. One of the most widely applicable is a legend that clearly shows the element to which each color in a molecule corresponds. We have wanted to add this feature for a while, and if you don’t know the JMol element colors it can be tough to discern meaning without it! We were able to build on previous work that adds support for enumerations to the color bar (as shown below).
We have added a number of features to the underlying vtkMolecule data structure, including full support for client-server communication, the use of color maps to color atoms by other values (e.g. kinetic energy), and the display of a unit cell. A related feature addition allows ParaView to read in Voronoi cell tessellations from an external file and display them with the atoms. New filters were developed that count cell vertices or faces, that can be coupled with a threshold filter to enable the display of cells of most interest. In addition, the vtkMolecule data structure, along with the new Vienna Ab initio Simulation Package (VASP) file format readers, support reading in time-series data. ParaView can play animations of time-series and combine them with Voronoi cell tessellations to examine dynamics as a system evolves.
The Air Force Research Laboratory (AFRL) Productivity Enhancement, Technology, Transfer, and Training (PETTT) program funded the developments discussed in this post to provide enhanced visualization and analysis support for researchers working on materials challenges. We aim to add support for time series to more file readers in the future.