MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum mechanical methods, machine learning, and their combinations. We are happy to announce that we will release the new upgraded version of MLatom 3.3.0 that …
Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more »
In our work published in the Journal of Chemical Physics, we investigate the performance of AIQM1 on reaction barrier heights. Our benchmark results show that, with the built-in uncertainty quantification, the accuracy of confident AIQM1 predictions outperforms its baseline ODM2* method, …
In our work published in the Journal of Physical Chemistry Letters, we investigate the performance of the general-purpose data-driven methods ANI-1ccx and AIQM1 in the calculation of enthalpies of formation. Extensive benchmark tests show that these two methods can achieve …
Our AIQM1 paper is one of the 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021! #NCOMTop25 The full list: https://www.nature.com/collections/gagdjjgcgj AIQM1 paper: https://www.nature.com/articles/s41467-021-27340-2 How to use AIQM1 method with MLatom: http://MLatom.com/AIQM1