Featurizing for OQMD data.

Matminer
1

I was following the example on using OQMD data, from the paper, Matminer: An open source toolkit for materials and data mining. And I was troubled by two things.

1 st Question: MultipleFeaturizer uses as argument cf.Stoichiometry, where do we get this cf object?

2nd Question: What is the query string meant, by “oqmd.configuration:static” “oqmd.configuration:standard”?
Thank you, and sorry for very basic questions.

Nahom

2

Hello Nahom,

Thanks for reaching out! For clarity, I am assuming that you are looking at the notebook in our examples repository.

  1. The cf object is imported in the first cell and corresponds to the module containing all of the composition-based featurizers.
  2. This query string returns two different types of calculations from the copy of the OQMD indexed in the Materials Data Facility. The “static” and “standard” type of calculations both correspond to the static calculation after relaxation with standard settings that allow for computing formation energies. There are two different types for historical reasons (“static” uses better relaxation settings).

Does that answer your questions?

Thanks,

Logan

···

From: [email protected]
Sent: Tuesday, February 19, 2019 8:08 AM
To: matminer
Subject: Featurizing for OQMD data.

I was following the example on using OQMD data, from the paper, Matminer: An open source toolkit for materials and data mining. And I was troubled by two things.

1 st Question: MultipleFeaturizer uses as argument cf.Stoichiometry, where do we get this cf object?

2nd Question: What is the query string meant, by “oqmd.configuration:static” “oqmd.configuration:standard”?

Thank you, and sorry for very basic questions.

Nahom

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