lamthuy
lamthuy
Thank you, that is what I did: ``` def load_amr_entries(fname, strip_comments=True): if fname.endswith('.gz'): with gzip.open(fname, 'rb') as f: data = f.read().decode() else: with open(fname, "rt") as f: data = f.read()...
Any update on this issue?
I double checked again it more likely that the ground truth is the e_form_per_atom_mp2020_corrected from the wbm_summary file because when I calculate the MAE between the e_form_per_atom_chgnet and the e_form_per_atom_mp2020_corrected...
Thank you for the explanation, regarding " the second is the formation energy per atom that is calculated from that prediction and the MP reference state energies", is there MP...
In graphene_smatch, after modifying each graph in the ensemble similar to the graphene option, it needs to do an extra calculation of the smatch between the modified graph and all...
If there are only 3 models it should not be that slow, I have a deadline now, will take a look when I am back.