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.
Hi @zhugeyicixin,
Please review:
and
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!
Matt
Thank you very much! It’s very clear!
