This tutorial shows how to calculate vibrational spectra (infrared spectra and power spectra) from molecular dynamics trajectories.

We are pleased to announce that we have released the XACS Jupyter Lab, which is now available on the XACS cloud computing.

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.