Quasi-classical trajectories to study reaction mechanisms like in PNAS and JACS papers!

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.

Optimize molecular geometries easier with MLatom 3.4.0

Released on 29.04.2024.

Join online broadcast: Active learning for building your data and machine learning potentials

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.

JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

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

April updates: Backup, feedback, surface-hopping dynamics, constrained geometry optimization, and more

We have made several updates of the XACS platform and software.

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