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:test

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).

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

XTB documentation