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 …

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods Read more »

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