Tutorial on transition states with MLatom@XACS
Published Time: 2024-02-22 15:41:34
In this tutorial we show how to optimize and check the nature of the transition state (TS) geometry with MLatom. We will use the Diels–Alder reaction between ethylene and 1,3-butadiene as an example.
Since MLatom supports various methods including QM methods, pre-defined and user-defined ML methods and hybrid QM/ML methods as is shown in overview. Here we choose the fast and popular semi-empirical method GFN2-xTB and you can check how to use, e.g., AIQM1 (general-purpose hybrid QM/ML method) and B3LYP/6-31G*, and pure ML models (pre-trained or trained by user).
You can check out the video given below and see transition states tutorial for more information.