It seems that the formation energy/atom for the same structure shown on the MP website changed a little bit. May I ask if any additional corrections were made? Thank you very much! Here are the screenshot for Al2O3 mp-1143.
New MP (formation energy -3.427 eV/atom)
Legacy MP (formation energy -3.436 eV/atom)
I’d like to add a bit about the reason why I care about this is that Chris’ SISSO-based finite-T Gibbs energy was fit with old MP data. If the formation energy changes, we need to refit the parameters or add some corrections.
Chris’ SISSO model should still be largely correct, since it’s fitted on the same level of theory (GGA-PBE), but if you’re relying on it and he open-sourced his fitting procedure, I’d re-fit just to be sure.
Hope this helps!
Thank you very much! It’s very clear!