XACS

In our latest tutorial we show how MLatom can be used to simulate UV/vis spectra via single-point convolution and nuclear-ensemble approach (NEA).

Recently, we published a review on Machine Learning: Science and Technology exploring the current landscape of molecular quantum chemical data sets and databases.

AIQM methods, particularly, newly introduced AIQM2, can provide IR spectra with accuracy close to DFT and the speed close to a semi-empirical GFN2-xTB method.

In our work published in Advanced Science, we show that the ensembles of the existing functionals are by construction more accurate than any individual functional.