Fitting parameters to other datasets

[AdeeshKolluru]

Hey, great work on putting this together!
I was curious if learning and fitting the parameters (of maybe GFN1 or so) on DFT datasets is possible. If so, do you have an example of that?

[hoelzerC]

Hi @AdeeshKolluru thank you for your kind words!

Yes, learning and fitting GFN1 parameters on DFT datasets is possible. While we don’t have a specific example in the docs yet, I am happy to help you guide you through the process. Let me know if you have a specific experiment in mind, and we can explore further!

[AdeeshKolluru]

Thanks for your response! I don't have a specific dataset/experiment in mind, I'm just trying to explore and learn more about this. The datasets could be any of the Open Catalyst, Material Project or even small molecule ones like ANI-1x, Transition-1x ones. I'm just interested in your thoughts on what should be the best way to approach this. If you could maybe lay down a sample procedure for any dataset (maybe whichever you are most familiar with), it would help me understand and learn better.