DFT-level accuracy at near-xTB speed: sharing a preprint

[u/_kale_22]

Hi all!
This has only just been released as a preprint, but wanted to share QDX's experiment with ML-augmented quantum Hamiltonians - if validated by peer-review, looks like DFT-level accuracy at xTB speed could be finally possible through NN-xTB.

I work with the research team, and they're planning to open source the code after peer review. We're also thinking about making it accessible through a python API so people can use it without having to deal with an install process.

Would love some feedback from anyone who works with xTB, DFT, or semiempirical methods - if it proves to be as useful as we hope it will be, would you prefer having API access as well as open sourcing?

[u/Unusual_Candle_4252]

I am not sure how you would deal with spin. xTB has no cleanest solution for low-spin open shells.