Computational materials science research produces large amounts of static and time-dependent data that is rich in information, e.g. for atomic positions and electron densities. This poses a challenge when determining underlying processes and mechanisms from this data, in order to advance scientific understanding. In addition, visualizing this information in a comprehensive way constitutes an important scientific challenge in itself. In this project we aim to build compelling and interactive visualizations, by using virtual reality hardware (Oculus Quest, Windows Mixed Reality) and the LookingGlass holographic display. This requires development of the software infrastructure that takes materials science data, creates 3D scenes in Blender and exports those to Unity, and, finally, run the results on VR or holographic hardware. Turning this into an interactive user experience will also be part of the project and the extension to time-dependent data will be explored. Experience with virtual-reality SDKs (especially Unity), raytracing (Blender), and data visualization are necessary for this project.