CView : a Rust-based integrated environment for inorganic crystallographic analysis and high-fidelity visualization

Abstract

CView is a free, open-source desktop application for the visualization and analysis of inorganic crystal structures, written in Rust with a GTK4/Cairo front end and targeted at computational materials researchers preparing or interpreting plane-wave density-functional-theory calculations. It reads and writes the file formats most commonly encountered in such workflows — CIF, VASP POSCAR and CHGCAR, Quantum ESPRESSO input files, extended XYZ, and the sectioned .pot/.sys input format of the spin-polarized relativistic Korringa–Kohn–Rostoker Greens-function code, including native support for the chemical-disorder occupation blocks that describe coherent-potential-approximation alloys. CView provides, in a single graphical interface, ball-and-stick and coordination-polyhedron rendering with two-tier ghost-atom generation; bond-valence-sum analysis using the bvparm2020 parameter set with full periodic-image summation; space-group determination through the moyo Rust crystal-symmetry library, whose conventions follow spglib; automatic Bravais classification and Setyawan–Curtarolo high-symmetry k-path construction built from the standardized primitive cell; Voronoi construction of the first Brillouin zone through half-space intersection of the reciprocal lattice; powder X-ray diffraction simulation; slab generation along arbitrary Miller indices; CHGCAR charge-density visualization with user-selected (hkl) slices and isolines; and probe-accessible void analysis with Shannon ionic radii for screening candidate intercalation ions in cathode materials. All three-dimensional content is rendered through Cairo as resolution-independent vector graphics, so that figures exported as PDF or SVG from the interactive viewer drop directly into a publication without rasterization artefacts. CView is distributed under the MIT licence as pre-built .deb, .rpm, .dmg and .exe packages.

Rudra Banerjee

Assistant Professor, Computational Condensed Matter

Predicting how atomic-scale disorder and chemical complexity govern magnetic, catalytic, and quantum phenomena, from first principles.