Aitomic – The ML and QM Software Ecosystem for Aitomistic Simulations

Aitomic is the package for aitomistic simulations, seamlessly combining AI/ML models and quantum mechanical (DFT, wavefunction-based, and semi-empirical QM) methods. It provides efficient and accurate solutions for various tasks in computational chemistry and materials science. The Aitomic package, built upon the MLatom ecosystem, delivers more flexible and powerful advanced computing capabilities. You might obtain the Aitomic for free for non-commercial, i.e., academic or teaching purposes. You can subscribe to advanced features and technical support based on your needs. If you intend to use it for commercial purposes, please contact us.

Aitomic is developed under the guidance of MLatom’s founder. Why do we spawn a new project based on MLatom? The priorities of academic research systems and software development services differ significantly, and traditional scientific funding can not always cover the costs of product development and maintenance. To deliver more robust and comprehensive solutions, we have chosen to build upon the MLatom open-source project while introducing exclusive premium features through a subscription model. This ensures sustainable innovation and high-quality support for our users.

We aim at enabling practical and efficient aitomistic simulations. We will share the latest R&D results and application demonstrations through the Aitomic package. If this resonates with you, and want to participate in project development, please contact us.

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- The library of the AIQM models - published and unpublished - all collected in one place for convenient access.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.

- and many more.