Aitomia

Do you want to perform computational chemistry simulations but struggle with complex codes and lack computational resources? Are you conducting experiments without theoretical guidance and feel lost? No worries, the help is on the way!

We are pleased to announce Aitomia: a user-friendly intelligent assistant with expert knowledge in AI-driven atomistic (“aitomistic”) and quantum chemical simulations that is designed to help you in setting up, running, and analyzing atomistic simulations. It leverages the power of our existing AI software ecosystem MLatom with the advanced Aitomic add-ons, imparting Aitomia an impressive range of capabilities encompassing from geometry optimizations, spectra simulation, molecular dynamics, and reaction modeling.

Aitomia is the first intelligent assistant publicly accessible online on cloud computing platforms for atomistic simulations of broad scope since May 11, 2025. You can try it out on the following online platforms:

• Aitomistic Hub, where you can register and try it out for free.
• Aitomistic Lab@XMU, free for academic users (accessible only if you register with academic email address).

In our demo below, the user prompts our Aitomia on the Aitomistic Hub to calculate the reaction energy and thermodynamics of Diels-Alder reaction for ethene and 1,3-butadiene. Aitomia accomplishes these calculations from scratch, even without the provided initial coordinates of the reactants and products. The time to solution was just 5 min on a single CPU, delivering accurate geometries and energies calculated with our state-of-the-art AIQM2 model. The same exercise took our expert team member to do in 20+ minutes from scratch by setting up manually initial xyz files for all involved species, performing, and analyzing the calculations. The results were the same, but the human cost was much higher.

In the second video example below, the user on Aitomistic Hub asks Aitomia in Chinese what the structure of hexanol is. The Aitomia returns the structure which the user can analyze in the Hub’s GUI. Later, the user asks to calculate the IR spectrum of hexanol, which Aitomia promptly calculates and delivers to the user in the form of a spectrum. Remarkably, the spectrum simulations are not just fast but also rather accurate compared to the experiment due to the state-of-the-art AIQM models.

If you are interested in installing Aitomia (and more!) locally to ensure full privacy of your calculations, it is also possible. Please contact us at contact@mlatom.com, if you have any inquiries. You can also subscribe to the news about Aitomia, its upcoming releases and subsequent upgrades, and other news by Aitomistic.

The details about Aitomia are described in a preprint.