In this tutorial, we show how to optimize molecular geometries with MLatom. Here, only the optimization of the minima is shown and the optimization of the transition states will be shown elsewhere.

We have just released the MLatom 3.1.0 version with MACE and show how to use it here.

You can watch a short video demonstrating how to install

Here we want to share with you the overview of the main news and upgrades.

which allows saving the VB wavefunction in the WFN format for further analysis.