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Build up customized pourbaix entries

Open Jeff-oakley opened this issue 1 year ago • 1 comments

Feature Requested

I am not sure if such feature is already existing. Can someone create a new entry for ions for building pourbaix diagram? According to https://journals.aps.org/prb/pdf/10.1103/PhysRevB.85.235438, one just need to define the correction of E(exp-DFT). However, I did not find any function in pymatgen that computes such energy difference.

Proposed Solution

Prepare a datafile that document the correction and then define a class/function to do the correction on the fly? It seems that the ion entries are downloaded directly from MP database.

Relevant Information

No response

Jeff-oakley avatar Jul 02 '24 14:07 Jeff-oakley