Jonathan Vandermause

No reason we can't have both! hdf5 will be useful for the kernel acceleration that David is looking into now.

Hi kitpeng11, It's possible that your system has many-body interactions that a 2+3-body potential can't capture. I recommend computing the learning curve (MAE on an independent test set as a...

Just to check, could you also report the cutoff and likelihood gradient you're seeing?

Hi kitpeng11, As mkrompiec mentioned, pure 2-body potentials will only give acceptable performance in very simple settings, e.g. simple crystals at low temperature; most materials require at least a 3-body...

Hi xig126, Thanks for raising this issue. Would you mind posting your script here? I'll try running it to see if I can pinpoint the bug (it looks like it...

Hi xig126, Apologies for the delay, and thanks very much for sending your script. I ran into the same error as you on our master branch, but found no error...

Hi kitpeng11, You can interpret the log marginal likelihood as a measure of how well your training data is described by the current model. As mkrompiec notes, a negative likelihood...

Hi @rbjiawen, Are you trying the same experiment as @m-a-saleh, that is, calling `sgp_calc.write_model` after building a sparse GP calculator with custom descriptors as in the tutorial? The issue is...

Glad that works! Please note, however, that the `write_model` method, along with the `from_file` and underlying `as_dict` and `from_dict` methods of the sparse GP wrapper class, are only designed to...

Thanks for reporting. Could you please post the input script? I will try to reproduce.