Fine tuning AIMNet2

[MorrowChem]

Hi, I'm interested in fine-tuning AIMNet2 on my particular system.

I want to make sure additional DFT reference calculations are consistent with those used to train the original model, but I can't find any training data labelled with your reference method to which I can compare.

Is there any chance you could include these labels in a small test set in this repo, if they're not publicly available already?

[zubatyuk]

Check this out: zubatyuk/aimnet2 The documentation is sparse at the moment: readme.md. But the code should work. Please try this out and ask if you have any problems.

[MorrowChem]

Thanks, all works well for me