18 May 2026 – xTB GOAT

I have recently been using xTB GOAT to infer conformations that lie at a global minimum of a potential energy surface for complexes involving lanthanides and ligands which are derivatives of carboxylic acid. I have a wide permutational space to sample, but the results have been incredibly intriguing. Check it out!

Here is a complex involving dysprosium and alpha-hydroxyisobutyric acid.

Here is a complex involving lutetium and alpha-hydroxy-isobutyric acid.

I use ChemCraft to create these neat animations from my trajectory files after GOAT completes its conformational search. ChemCraft also has a unique tool to plot the energy of the conformations as the algorithm attempts to find a minimum on the potential energy surface.

There is more detail yet to come! I am using these pre-optimized geometries to hopefully save myself some time and geometry cycles later down the road when I use a higher level of theory.

Stay tuned!