DIAMOND EN

Retrieve the Apptainer image

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

XTB is an open-source scientific computing software designed to perform atomistic simulations in the field of quantum chemistry. It can be used, in particular, for geometry optimization or molecular dynamics. XTB is parameterized for a large part of the periodic table, up to Radon (Rn, Z=86).

Tutorial

Content to be added

Learn to use this container image

XTB documentation

Official website
Official documentation

Examples

Content to be added

Download input files