AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra.

In this tutorial we show how to optimize and check the nature of the transition state (TS) geometry with MLatom.

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.