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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Build up customized pourbaix entries #3906

Open Jeff-oakley opened 3 days ago

Jeff-oakley commented 3 days ago

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 commented 3 days ago

I realize the relevant entries are available in mp_api repo. However, is there a way to let user to customize the ion entries? Especially when new ion data is found?