Aitomic

Aitomic is the package for AI atomistic (aitomistic) simulations, seamlessly combining AI/ML with quantum mechanical methods. The Aitomic package leverages the versatility of open-source MLatom, while also providing a treasure trove of the cutting-edge methods made accessible via add-ons even before their publication or preprints. The package is distributed via Aitomistic.

We provide Aitomic for free for academic users subject to a license agreement, which requests the usual provisions of confidentiality due to the sensitive nature of unpublished methods (the add-ons might be treated separately). Please send us your request for our consideration via email to contact@aitomistic.com. If you intend to use it for commercial purposes, please contact us via the above email address too.

If you want to get better support, consultation on the best choice and use of methods, faster replies, and frequent upgrades of the package, you might want to choose the Aitomium (premium) subscription, which will support our efforts too. Please contact us for more details at contact@aitomistic.com.

Add-ons

Highlights of the add-ons available in Aitomic:

• The library of the AIQM models – published and unpublished – all collected in one place for convenient access.
• Automatic selection of the best AIQM model most suitable for your aitomistic simulations.
• Extension of many AIQM methods to almost all elements in the periodic table.

Citation

Cite Aitomic as (check your version for details):

Pavlo O. Dral, Yuxinxin Chen, Jingbai Li. Aitomic: A package for AI-enhanced atomistic simulations; version XX. Aitomistic, Shenzhen, China, 2025. http://mlatom.com/aitomic (accessed 28 March 2025).