Bulk modulus missing data

Matminer
1

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

2

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]

···

From: Debasis Sengupta
Sent: Wednesday, July 17, 2019 10:28 AM
To: matminer
Subject: Bulk modulus missing data

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

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3

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

···

On Wednesday, July 17, 2019 at 11:28:50 AM UTC-4, Debasis Sengupta wrote:

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

4

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

···

From: Debasis Sengupta
Sent: Thursday, July 18, 2019 10:12 AM
To: matminer
Subject: Re: Bulk modulus missing data

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

On Wednesday, July 17, 2019 at 11:28:50 AM UTC-4, Debasis Sengupta wrote:

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

–
You received this message because you are subscribed to the Google Groups “matminer” group.
To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].
To view this discussion on the web visit https://groups.google.com/d/msgid/matminer/80cccacd-8165-4ec7-b043-90ed2e09429f%40googlegroups.com.
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