Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme (2025)
Highlighted by Jan Jensen
This highlight is coming to you live from Oslo where Grimme presented the release of (a preliminary version of) g-xTB at WATOC yesterday. Grimme has been talking about this method for a few years now and many in the community (not least me) have been waiting for this moment with some anticipation.
To cut a long story (and paper!) short g-xTB offers mid-level DFT accuracy at semi-empirical cost (30-50% slower than GFN2-xTVB) including reaction energies and barrier heights. That's quite a statement! Structures of TM-complexes also seems to be improved.
This comes about a month after the release of the general ML-potential UMA and the paper offers some tantalising preliminary comparisons. For example, MAEs for reaction energies and forward barrier heights for the BH9 data shown above are 1.6 and 1.9 kcal/mol, respectively! However, UMA also appears to have some problems with some large extended systems, some non-covalent interactions, and some TM complexes.
Given that UMA and g-xTB are roughly the same costs (on CPUs) it will be interesting to see how these methods will co-evolve over the coming years.
Note that you can apply both methods through ORCA
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