Ewald featurization

[조성범]

I am struggling to use EwaldSiteEnergy function. How can I get 'charges that are already-defined for the structure' on the notes? I would appreciate if you can provide some of example script.

Thanks in advance,

Sung Beom Cho

[Logan Ward]

Hello,

 

One way you can get the charges on each site by first using the `structure_to_oxidstructure` function in matminer’s utility functions (link).

The code would be something like

 

from matminer.utils.conversions import structure_to_oxidstructure

structure_to_oxidstructure(data[‘structure’], inplace=True)

 

This code will attempt to guess oxidation states for each atom based on the composition of the structure, and save that oxidation state in the structure so that EwaldSiteEnergy could use it.

 

If your data is not in a pandas DataFrame, you can call the ` add_oxidation_state_by_guess` function directly (see pymatgen’s documentation, and an example in matminer’s unit tests).

 

Best,

Logan

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[Anubhav Jain]

Just a note that there are other ways also to get oxidation states including BVAnalyzer in pymatgen (bond valence method) if you are familiar with how to use pymatgen.

This notebook in matminer examples tells you how to use the default guessing strategy:

https://github.com/hackingmaterials/matminer_examples/blob/master/notebooks/intro_predicting_bulk_modulus.ipynb

see section 2.2

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Best,
Anubhav

[조성범]

Thank you very much. It solved.

2018년 7월 25일 수요일 오후 4시 43분 52초 UTC-5, 조성범 님의 말: