Inconsistency with Material Project entry
#6
by Hanqi-phy - opened
Hi
We have been using the compatible_pbe split of LeMat-Bulk for phase stability analysis, and we noticed that some entries appear to have substantially different uncorrected DFT energies compared with the values returned by the current Materials Project API.
For example, we found the following cases:
MP-1400697: MP-API gives -1.925662 eV/atom, LeMat gives -42.860928 eV/atom
MP-725221: MP-API gives -6.463882 eV/atom, LeMat gives -0.611254 eV/atom
MP-554674: MP-API gives -0.355839 eV/atom, LeMat gives -5.707319 eV/atom
could it come from LeMat-Bulk using an older Materials Project snapshot, or a different energy field than the one returned by the current MP API?
Thanks in advance!