Below, you will find a description of each featurizer, listed in tables grouped by module.
bandstructure¶
Features derived from a material’s electronic bandstructure.¶
matminer.featurizers.bandstructure
Name |
Description |
|---|---|
|
Branch point energy and absolute band edge position. |
|
Featurizes a pymatgen band structure object. |
base¶
Parent classes and meta-featurizers.¶
matminer.featurizers.base
Name |
Description |
|---|---|
|
Class to run multiple featurizers on the same input data. |
|
Use the output of a machine learning model as features |
|
Abstract class to calculate features from raw materials input data |
composition¶
Features based on a material’s composition.¶
alloy¶
matminer.featurizers.composition.alloy
Composition featurizers specialized for use with alloys.
Name |
Description |
|---|---|
|
Formation enthalpies of intermetallic compounds, from Miedema et al. |
|
Mixing thermochemistry and size mismatch terms of Yang and Zhang (2012) |
|
Calculate features for alloy properties. |
composite¶
matminer.featurizers.composition.composite
Composition featurizers for composite features containing more than 1 category of general-purpose data.
Name |
Description |
|---|---|
|
Class to calculate elemental property attributes. |
|
Class to calculate features as defined in Meredig et. al. |
element¶
matminer.featurizers.composition.element
Composition featurizers for elemental data and stoichiometry.
Name |
Description |
|---|---|
|
Class to calculate the atomic fraction of each element in a composition. |
|
Class to calculate fraction of magnetic transition metals in a composition. |
|
Calculate norms of stoichiometric attributes. |
|
Estimation of absolute position of band center using electronegativity. |
ion¶
matminer.featurizers.composition.ion
Composition featurizers for compositions with ionic data.
Name |
Description |
|---|---|
|
Statistics about the oxidation states for each specie. |
|
Ionic property attributes. Similar to ElementProperty. |
|
Calculate average electron affinity times formal charge of anion elements. |
|
Features from electronegativity differences between anions and cations. |
orbital¶
matminer.featurizers.composition.orbital
Composition featurizers for orbital data.
Name |
Description |
|---|---|
|
Determine HOMO/LUMO features based on a composition. |
|
Attributes of valence orbital shells |
packing¶
matminer.featurizers.composition.packing
Composition featurizers for determining packing characteristics.
Name |
Description |
|---|---|
|
Packing efficiency based on a geometric theory of the amorphous packing |
thermo¶
matminer.featurizers.composition.thermo
Composition featurizers for thermodynamic properties.
Name |
Description |
|---|---|
|
Cohesive energy per atom using elemental cohesive energies and |
|
Cohesive energy per atom lookup using Materials Project |
conversions¶
Conversion utilities.¶
matminer.featurizers.conversions
Name |
Description |
|---|---|
|
Abstract class to perform data conversions. |
|
Utility featurizer to convert a string to a Composition |
|
Utility featurizer to convert a Structure to a Composition. |
|
Utility featurizer to convert a Structure to an immutable IStructure. |
|
Utility featurizer to decode a dict to Python object via MSON. |
|
Utility featurizer to decode json data to a Python object via MSON. |
|
Utility featurizer to add oxidation states to a pymatgen Structure. |
|
Utility featurizer to add oxidation states to a pymatgen Composition. |
|
Featurizer to get a Structure object from Materials Project using the |
|
Featurizer to run any function using on/from pymatgen primitives. |
|
Convert dataframes of ase structures to pymatgen structures for further use with |
dos¶
Features based on a material’s electronic density of states.¶
matminer.featurizers.dos
Name |
Description |
|---|---|
|
report the fractional s/p/d/f dos for a particular site. a CompleteDos |
|
Significant character and contribution of the density of state from a |
|
The fermi level (w.r.t. selected reference energy) associated with a |
|
quantify s/p/d/f orbital character and their hybridizations at band edges |
|
Quantifies the asymmetry of the DOS near the Fermi level. |
function¶
Classes for expanding sets of features calculated with other featurizers.¶
matminer.featurizers.function
Name |
Description |
|---|---|
|
Features from functions applied to existing features, e.g. “1/x” |
site¶
Features from individual sites in a material’s crystal structure.¶
bonding¶
matminer.featurizers.site.bonding
Site featurizers based on bonding.
Name |
Description |
|---|---|
|
Averages of spherical harmonics of local neighbors |
|
Determines the average bond length between one specific site |
|
Determines the average bond angles of a specific site with |
chemical¶
matminer.featurizers.site.chemical
Site featurizers based on local chemical information, rather than geometry alone.
Name |
Description |
|---|---|
|
Chemical short range ordering, deviation of local site and nominal structure compositions |
|
Compute site energy from Coulombic interactions |
|
Differences in elemental properties between site and its neighboring sites. |
|
Elemental properties of atom on a certain site |
external¶
matminer.featurizers.site.external
Site featurizers requiring external libraries for core functionality.
Name |
Description |
|---|---|
|
Smooth overlap of atomic positions (interface via DScribe). |
fingerprint¶
matminer.featurizers.site.fingerprint
Site featurizers that fingerprint a site using local geometry.
Name |
Description |
|---|---|
|
Product integral of RDF and Gaussian window function, from Botu et al. |
|
Local structure order parameters computed from a site’s neighbor env. |
|
A local order parameter fingerprint for periodic crystals. |
|
Voronoi tessellation-based features around target site. |
|
Resemblance of given sites to ideal environments |
misc¶
matminer.featurizers.site.misc
Miscellaneous site featurizers.
Name |
Description |
|---|---|
|
Interstice distribution in the neighboring cluster around an atom site. |
|
Number of first nearest neighbors of a site. |
rdf¶
matminer.featurizers.site.rdf
Site featurizers based on distribution functions.
Name |
Description |
|---|---|
|
Gaussian symmetry function features suggested by Behler et al. |
|
Compute the general radial distribution function (GRDF) for a site. |
|
Compute the angular Fourier series (AFS), including both angular and radial info |
structure¶
Generating features based on a material’s crystal structure.¶
bonding¶
matminer.featurizers.structure.bonding
Structure featurizers based on bonding.
Name |
Description |
|---|---|
|
Compute the fraction of each bond in a structure, based on NearestNeighbors. |
|
Compute a Bag of Bonds vector, as first described by Hansen et al. (2015). |
|
The global instability index of a structure. |
|
Variance in the bond lengths and atomic volumes in a structure |
|
Determines the relative distance of each site to its closest neighbor. |
composite¶
matminer.featurizers.structure.composite
Structure featurizers producing more than one kind of structure feature data.
Name |
Description |
|---|---|
|
Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML. |
matrix¶
matminer.featurizers.structure.matrix
Structure featurizers generating a matrix for each structure. Most matrix structure featurizers contain the ability to flatten matrices to be dataframe-friendly.
Name |
Description |
|---|---|
|
The Coulomb matrix, a representation of nuclear coulombic interaction. |
|
A variant of the Coulomb matrix developed for periodic crystals. |
|
Representation based on the valence shell electrons of neighboring atoms. |
misc¶
matminer.featurizers.structure.misc
Miscellaneous structure featurizers.
Name |
Description |
|---|---|
|
Compute the energy from Coulombic interactions. |
|
Features related to the composition of a structure |
|
1D array representing powder diffraction of a structure as calculated by |
order¶
matminer.featurizers.structure.order
Structure featurizers based on packing or ordering.
Name |
Description |
|---|---|
|
Calculates density and density-like features |
|
How much the ordering of species in the structure differs from random |
|
Maximum possible packing efficiency of this structure |
|
Shannon information entropy of a structure. |
rdf¶
matminer.featurizers.structure.rdf
Structure featurizers implementing radial distribution functions.
Name |
Description |
|---|---|
|
Calculate the radial distribution function (RDF) of a crystal structure. |
|
Compute the partial radial distribution function (PRDF) of an xtal structure |
|
Calculate the inherent electronic radial distribution function (ReDF) |
sites¶
matminer.featurizers.structure.sites
Structure featurizers based on aggregating site features.
Name |
Description |
|---|---|
|
Computes statistics of properties across all sites in a structure. |
symmetry¶
matminer.featurizers.structure.symmetry
Structure featurizers based on symmetry.
Name |
Description |
|---|---|
|
Determines symmetry features, e.g. spacegroup number and crystal system |
|
Returns dimensionality of structure: 1 means linear chains of atoms OR |