Single-point calculations can be performed with various models and methods in MLatom including: traditional QM methods, hybird QM/ML methods, pretrained-ML models and user-defined ML models.

This research highlight showcases the application of GKS-EDA method from the XEDA@XACS software package in elucidating the role of non-covalent interactions in chemical reactions.

This tutorial shows how to run molecular dynamics with MLatom.

In this tutorial we show how to calculate frequencies of molecules with MLatom.

We have released the version 3.1.1 of MLatom with improvements in the performance and bug fixes.