Not sure which DFT functional to choose? Choose them all!

Not sure which DFT functional to choose for your calculations?

Choose them all! (Or at least as many as you can)…To be precise, use the ensembles of the DFT functionals as we recently suggested. These ensembles combine predictions from multiple DFT functionals to yield higher accuracy than individual functionals have.

The more functionals are in ensemble – the more accurate your calculations.

The DFT ensembles are now available in MLatom as described in our online tutorial.You can use ensembles on the XACS cloud to perform online DFT calculations, for example, to optimize the geometries.