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 a cloud computing platform for atomistic simulations of broad scope—Aitomistic Hub—where you can register and try it out for free! In a 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.