Major inconsistency in phase diagram and e_above_hull

Hello MP admin,

I note some more inconsistencies of the E_above_hull and the phase diagram construction.

E.g. If you look at
Mn2S3 mp-974355: the entry pages give a E_above_hull 0f 0.000 eV. But the Phase Diagram App shows the same phase/composition as metastable.

It seems the bug is largely associated with systems that two elements (O, S, N, halogens, H, TMs) need to be corrected. For example, many mixed anion compounds seem to have this issue, so as some H+anion and TM+anion systems.

It seems the issue being that multiple correction terms (when two or more are needed) are not applied consistently somehow?

Hi Yifei,

We are working on the database rebuilding now. As you can see that the mp-2565, which was reported by you as well, has the correct E^hull now. Please give the builder a week or so to let it finish processing the entire database.

We do have several correction mechanisms along the development of the MP. So that a rebuild with the most updated codebases should able to make all of them consistent.

Thanks for reporting the problem and best regards.


Thank you Miao and the MP team for quick response.

I thought this entry was neglected. Sorry for the repeated reporting (as I didn’t see reply from the previous one).

Hi miaoliu,

I am still encountering this inconsistency for a ternary fluoride compound. When will the problem be corrected?



Which materials system you are referring to? Can you provide some detail?


Hi Yifei,

We have rebuilt the data. Seems to me that the Ehull and formation energy problems are solved. Please take a look and let me know if there is an issue.