Chemical Science: AIQM2: Organic Reaction Simulations Beyond DFT

AIQM2 got published in Chemical Science! This ML method’s high speed, competitive accuracy, and robustness enable organic reaction simulations beyond what is possible with the popular DFT methods. It can be used for TS structure search and reactive dynamics, often with chemical accuracy. It is one of the most frequently used methods on the Aitomistic Hub for online simulations via a web browser, including the AI assistant Aitomia.

More details:

http://dr-dral.com/chemical-science-aiqm2-organic-reaction-simulations-beyond-dft/

Paper Link: https://doi.org/10.26434/chemrxiv-2024-j8pxp