Bulk modulus missing data

[Debasis Sengupta]

Hi,

I am trying to compute matminer feature using

cf.ElementProperty.from_preset("matminer")

It work fine for other features, but for 'PymatgenData mean bulk_modulus' for composition such as  Al0.25NbTaTiZr (writes NaN), but it works for Al0.25NbTaTiV

I figured from /utils/data_files/magpie_elementdata/BulkModulus.table  that the data for Zr is missing.  I found out the value from literature and filled the "Missing" Zr value.

It still does not work.

Is there a way to fix it?

Thanks

Debasis

[Logan Ward]

Hello Debasis,

 

The error here stems from the “matminer” present of ElementProperty using data from pymatgen, and not the tables in the “magpie_elementdata” folder.

 

You can edit the Pymatgen data by changing the value in Pymatgen before computing features. See code example below.

 

Best,

Logan

 

>>> from pymatgen import Element, Composition

>>> x = Element('Zr')

>>> x.bulk_modulus

>>> x = Element('Fe')

>>> x.bulk_modulus

170.0

>>> x = Element('Zr')

>>> from matminer.featurizers.composition import ElementProperty

>>> e = ElementProperty('pymatgen', ['bulk_modulus'], ['mean'])

>>> e.featurize(Composition('Zr'))

[nan]

>>> x.bulk_modulus = 10

>>> e.featurize(Composition('Zr'))

[10.0]

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[Debasis Sengupta]

Hi Logan,

Thanks for the tips.

Is there a way I can directly edit that data file in pymatgen instead of assigning value by scripting?  Where should I look for the pymatgen bulk modulus data file that I can edit and save?

Thanks

Debasis

[Logan Ward]

Yes, you can edit the “periodic_table.json” file associated with Pymatgen.

 

See: https://github.com/materialsproject/pymatgen/blob/master/pymatgen/core/periodic_table.json

 

Logan

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