The correction energy of Cl2 used in total energy calculations

I noticed that an adjust energy is applied for gas-to-solid reactions (O2, N2, Cl2, …), as shown in the section of “Default corrections: Gases, liquids, and elements”: https://docs.materialsproject.org/methodology/total-energies/.
However, the data is only available for O2, which is listed in the original paper of Wang (Ref. [5] in the above-mentioned webpage), and I could not find the correction energy of others. 
Could the others share the correction energies for N2, Cl2, …?
Thank you!

Hi @Guo-Dong_Zhao. We refer to these energies as our “correction scheme.” You can find the current values in the file MPCompatibility.yaml in pymatgen.

However, please be aware that we have an updated correction scheme that will become the default on MaterialsProject within the next month or two. It will be thoroughly documented in a forthcoming manuscript. You can already find those correction values listed in MP2020Compatibility.yaml, and you can apply them to ComputedEntry using the MaterialsProject2020Compatibility() class.

I hope this helps!

1 Like

Thank you so much!!!