Bug report in GrandPotential dataframe and get_kinks


I have to report that when using the Grand Potential data frame the behavior is opposite of what it is on the webpage “pymatgen.analysis.interface_reactions module — pymatgen 2022.7.25 documentation”. The behavior of reaction energy in eV/atom is different from kJ/mol. I have attached the csv file for a reaction.

electro_Li15AlW(IO3)3_Li4Sn1S4_grand.csv (1.7 KB)

Hi @Asif-Iqbal-Bhatti,

Sorry for the late response – can you clarify your question, please?

If you are referring to the fact that the reaction with the minimum energy differs when using kJ/mol instead of eV/atom, I think that is actually common. You should use eV/atom as it will be the same regardless of how the reaction stoichiometry is scaled.

(post deleted by author)