MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum mechanical methods, machine learning, and their combinations.

We are happy to announce that we will release the new upgraded version of MLatom 3.3.0 that is capable of running surface hopping dynamics in a seamless workflow in Python. We will hold online broadcast demonstrating new features on April 3, at 15:30 Beijing time/9:30 am CET on the XACS Youtube channel at https://www.youtube.com/watch?v=VkHvLgnOhIQ. You will be able to ask questions in real time.

A sneak peek at the upcoming release

The release will be based on the close integration of MLatom and Newton-X capabilities into a coherent software ecosystem supporting surface-hopping dynamics with many different quantum mechanical and machine-learning approaches. One of these approaches is the universal AIQM1.

The released version can be used to write Python scripts for the full workflow starting with the initial molecular structure and ending with the population analysis. The users will also enjoy an improved efficiency of the implementation for the surface hopping dynamics in the MLatom and Newton-X ecosystem.

We will provide MLatom tutorials and manuals with example scripts. As you will see, they are clean and intuitive; here is a snippet:

We will also show interesting applications of the code.

In the broadcast, we will explain the general considerations, show where to find tutorials to use the software for your own applications.

If you have the MNDO, Turbomole or Columbus programs installed, you might as well try do use the new release during the broadcast.

Broadcast with experts

The broadcast will be hosted by the MLatom developers team led by Prof. Pavlo O. Dral and with Lina Zhang who implemented surface-hopping in MLatom. The MLatom team knows all the ins and outs of the program and will show you the powerful capabilities of MLatom.

We are happy that our broadcast will also be joined by Newton-X’s Prof. Mario Barbatti from Aix Marseille University who is one of the leading experts in surface-hopping dynamics and the main partner in MLatom and Newton-X software ecosystem.

The users of the development version of MLatom who already tried the package will be there too! One of them is a PhD student Mikołaj Martyka from Prof. Joanna Jankowska’s group and co-supervised by Prof. Pavlo O. Dral. They can share their practical experience.

Preprint

The theoretical and implementation details of the new features of MLatom + Newton-X ecosystem for surface-hopping dynamics will be provided in the preprint to be posted around the broadcast time.

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