Tutorial on geometry optimizations with MLatom@XACS

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.

Bringing the power of equivariant NN potential through the interface of MACE to MLatom@XACS

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

JACS: Study on the nature of hydrogen bond interaction with valence bond theory

Recently, Sason Shaik from Hebrew University and coworkers applied the valence bond theory to the study of nine hydrogen bond systems.

Installation Tutorial of MLatom

You can watch a short video demonstrating how to install

XACS Year 2023 in Review

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

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