Retrieve the Apptainer image

apptainer pull xcrysden.sif oras://gricad-registry.univ-grenoble-alpes.fr/diamond/apptainer/apptainer-singularity-projects/xcrysden.sif:latest

XCrySDen is a graphical software application designed for the visualization of crystal structures, molecular systems, and electronic properties within computational material science. It is widely used in conjunction with density functional theory (DFT) software such as Quantum ESPRESSO, VASP, and Wien2k. XCrySDen supports 3D visualization of crystal lattices, unit cells, and molecular geometries and provides tools for analyzing symmetry properties and k-point paths in reciprocal space. The software is compatible with several file formats, such as CIF, POSCAR, and XSF, ensuring flexibility in working with diverse datasets. Built on Tcl/Tk, XCrySDen is lightweight and platform-independent, running on Linux and macOS systems. Its user-friendly interface and interactive graphics make it an effective tool for researchers in solid-state physics, chemistry, and materials science.

Learn how to use this specific container ( to be added )

XCrySDen documentation