MLatom supports a wide range of universal machine learning (ML)-based models including ML potentials and hybrid ML-enhanced quantum mechanical (QM) methods.

In this tutorial, we show how to perform such simulations with the newly released MLatom 3.5.0 on an example reproducing the above PNAS paper.

Released on 29.04.2024.

In the broadcast, we will demonstrate how MLatom@XACS can be used for accelerating expensive quantum chemical simulations via efficient building of robust machine learning potentials.

See our paper in JPCL for more details as well as the tutorials on how to use MLatom for such simulations.