1. Preface

The course Computational chemistry and AI is built upon the courses I have been teaching in Xiamen University, Nicolaus Copernicus University in Toruń, Poland, and in many workshops. AI makes progress in the field of atomistic simulations with astonishing speed. This was reflected by two Nobel Prizes in 2024, in Chemistry and Physics. It is also reflected by the fact that I had to prepare new teaching material every time I had to give a course or a workshop tutorial. Sometimes, within couple of months, I had to make a new course from scratch.

Based on the current stage of AI, it is obvious, and you will see in this course too, that using AI for atomistic simulations is often easier, faster, more accurate, and the results are more trustworthy than obtained with traditional quantum chemical methods. It is only a matter of time, when AI will be used in most of atomistic simulations.

Future courses will be completely different too. We will have more accurate and faster methods with broader applicability, much more intuitive software, and, of course, the rise of LLMs in chemical simulations will be reflected. Already now you can chat with AI on Aitomistic Lab@XMU so that it will perform the simulations for you.

I am very grateful to fellow humans who helped to shape this course, as it is based on lots of interaction with students in Xiamen University and much of material are taken from MLatom’s documentation, co-written by many contributors, particularly, my students Fuchun Ge, Lina Zhang, Yuxinxin Chen (Xinxin), Yi-Fan Hou, and Mikolaj Martyka.

12 January, 24 March 2025, and 15 July 2025

Pavlo O. Dral, the author.

P.S. Please send any feedback to contact@aitomistic.com.