Raphaël Robidas

This is great, thank you. The procedure seems to work so far. There is only one detail which is unclear to me in that tutorial, namely the format of the...

Thanks, I can get the fitting process running. The file format is not a huge issue in my opinion, since the calculation output files need to be parsed and formatted...

Thanks a lot for the help! The reparameterization runs as expected by omitting the virial. The fitting has a tendency of either diverging into very high values (which become NaN)...

Actually, I just realized that the reference energies need to be normalized in some way to be compared with the calculated xTB energies. The best practices of this process could...

I didn't know about `math.comb`, very nice. As for the timing, I ran the benchmarks again and the new code is now as fast or faster as the current code:...

@anmolchhabra21 Yes, go ahead!

Hello Anchal, There isn't a new view for the batch calculation page in this PR. Did forget to include it? Or how are you viewing the page? Also, I quickly...

Sure, go for it!

Yes, the options are going to be the same.

Hello @Omkar0803, I just realized that there is currently no filtering code for the folder data like there is for project data. What should be done is refactor `download_project_logs` in...