Inconsistent energy between mp-756366 and mp-763752_Li


I noticed that the energy above hull for LiNiMnO4 in mp-756366 (Material ID) and LiNiMnO4 in mp-763752_Li (Battery ID) are significantly different (0.599 eV vs. 0.004 eV). I recalled that they were the same when I accessed them back in June 2020. I wonder if it is related to recent database updates. It would be great if either of them can be corrected to the most-updated value as well. Thanks!


Hi @tyhuang, I think you’re right that this is an issue with the database release, thanks for reporting. I’ll post back here when the issue is resolved.

Thanks for your reply @mkhorton! I was trying to analyze the aqueous stability of delithiated transition-metal oxide (by pourbaixdiagram module). The energy apparently can impact/change the stability map. I found the pymatgen API module very helpful to my research and really hope that this issue from the source data base can be resolved.

No worries, it will definitely be resolved! I can’t give an exact time frame just yet, but we’re planning a supplemental database release in the near future to address this and some other issues we’ve noticed, and we will update the database release log when this happens.

We have many automated tests that we run with each new database release, but each new release also adds a very large number of new calculations, so new issues do come up. We’re always grateful when people let us know about any issue however so we can address it ASAP, so thanks!