This repository contains the geometries of all the newly presented structures and start geometries for performed optimizations in the "Fast and Robust Modeling of Lanthanide- and Actinide-Containing Complexes, Biomolecules, and Molecular Crystals with the extended GFN-FF model" publication. The respective levels of the geometries can be found in the publication.

The actinide and lanthanide fit set contain the optimized structure, corresponding reference charges, total system charge, and multiplicity. Input geometries are provided for the test systems of the molecular dynamics simulations and the optimization of lanthanide-biomolecule complexes.