My issue may be related to this previous topic but it has not received any response in the past month. Essentially, I’m trying to calculate delta Gpbx for a given materials id, however the calculated values don’t appear to match what’s on the website-generated pourbaix diagram. I’ve created a colab notebook which shows my calculation steps and also linked the online version of the diagram in the last cell.
Looking at the O2/H2O potential line, my calculated values are consistently lower than the mouse-over values in the online version. Am I missing something in the calculation? The steps I followed seem to work for other systems such as Fe2O3 where the energies are relatively close to the online version, but this particular example shows quite a large deviation (~1eV at pH 14).