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 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.

Users can easily access the background knowledge about the calculations and perform atomistic simulations by simply chatting with Aitomia. The functionality and robustness of Aitomia are grounded in a novel assistant architecture combining LLMs and their fine-tuned versions, integrated RAG (Retrieval-Augmented Generation), and web search functionalities, as well as hard-coded rule-based fail-safes. The details about Aitomia are described in a preprint.

The Aitomia intelligent assistant will be fully integrated into the Aitomistic Hub and XACS online cloud computing services, providing the users an access to all the required functionality to perform aitomistic and QC simulations in a web browser.

You can already try out a free demo version of Aitomia* to perform simulations on the Aitomistic Hub. If you are interested in installing Aitomia (and more!) locally to ensure full privacy of your calculations, it will be also possible. Please subscribe to the news about Aitomia, its upcoming releases and subsequent upgrades, and related news on the Aitomistic Hub.

Up to date information is available at http://mlatom.com/aitomia. Please contact us at contact@mlatom.com, if you have any inquiries.

*Demo version currently is a fail-safe version, Aitomia-H1.