This research highlight showcases the application of block-localized wavefunction method with the XMVB@XACS software package by Xuhui Lin et al. at Central South University.

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.

MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows.

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.