CrystalExplorer: An Interactive Knowledge-Assisted System for Visual Design of Solar Cell Crystal Structures

Abstract

Crystallography is a key research tool in materials science. The chemical properties of materials are often controlled by the geometric properties of crystals. Accordingly, visualizing the 3D structure of crystals is an important task in materials exploration. The current crystallography visualization systems are limited by focusing on the visualization of pre-defined crystal structures, and a lack of capabilities for editing and exploring different variations and levels of abstraction. To remove this limitation, we propose a new paradigm for knowledge-assisted visual exploration of crystals where the user can use semantic rules to define clusters of atoms with certain geometric properties. To test the usefulness of this system, we have applied it for the design of materials for solar cells. Using our proposed system, materials scientists can interactively create and visualize structures of interest inside the crystals in a relatively short time. This could not be achieved using their previous visualization workflow.