UV/vis spectra simulations with MLatom

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). ML can also be used to increase precision of the NEA spectra at reduced cost. You can watch the detailed introduction and demonstration in the video.

All the demonstrated calculations can be performed with the newest released version of MLatom 3.14. This release now also supports the newest version of MACE potential (0.3.8) and provides small bug fixes. We also welcome a new contributor to MLatom: Matheus de Oliveira Bispo from Aix-Marseille University!