Table 6 Matminer featurizers generating the features selected for defining the heterogeneity metric between datasets

From: Machine learning on multiple topological materials datasets

Matminer featurizer

Description

• Miedema

Formation enthalpies of intermetallic compounds51.

• ElementProperty ("magpie” preset)

Weighted elemental statistics46.

• OxidationStates

Statistics about the oxidation states for each specie. Features are concentration-weighted statistics of the oxidation states.

• AtomicOrbitals

Estimation of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies based on the composition and the atomic orbital energies56.

• GlobalSymmetryFeatures

Symmetry information.

  1. A brief description and the source of the data is also provided.
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