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
BranchPointEnergy	Branch point energy and absolute band edge position.
BandFeaturizer	Featurizes a pymatgen band structure object.

base

Parent classes and meta-featurizers.

matminer.featurizers.base

Name	Description
MultipleFeaturizer	Class to run multiple featurizers on the same input data.
StackedFeaturizer	Use the output of a machine learning model as features
BaseFeaturizer	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
Miedema	Formation enthalpies of intermetallic compounds, from Miedema et al.
YangSolidSolution	Mixing thermochemistry and size mismatch terms of Yang and Zhang (2012)
WenAlloys	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
ElementProperty	Class to calculate elemental property attributes.
Meredig	Class to calculate features as defined in Meredig et. al.

element

matminer.featurizers.composition.element

Composition featurizers for elemental data and stoichiometry.

Name	Description
ElementFraction	Class to calculate the atomic fraction of each element in a composition.
TMetalFraction	Class to calculate fraction of magnetic transition metals in a composition.
Stoichiometry	Calculate norms of stoichiometric attributes.
BandCenter	Estimation of absolute position of band center using electronegativity.

ion

matminer.featurizers.composition.ion

Composition featurizers for compositions with ionic data.

Name	Description
OxidationStates	Statistics about the oxidation states for each specie.
IonProperty	Ionic property attributes. Similar to ElementProperty.
ElectronAffinity	Calculate average electron affinity times formal charge of anion elements.
ElectronegativityDiff	Features from electronegativity differences between anions and cations.

orbital

matminer.featurizers.composition.orbital

Composition featurizers for orbital data.

Name	Description
AtomicOrbitals	Determine HOMO/LUMO features based on a composition.
ValenceOrbital	Attributes of valence orbital shells

packing

matminer.featurizers.composition.packing

Composition featurizers for determining packing characteristics.

Name	Description
AtomicPackingEfficiency	Packing efficiency based on a geometric theory of the amorphous packing

thermo

matminer.featurizers.composition.thermo

Composition featurizers for thermodynamic properties.

Name	Description
CohesiveEnergy	Cohesive energy per atom using elemental cohesive energies and
CohesiveEnergyMP	Cohesive energy per atom lookup using Materials Project

conversions

Conversion utilities.

matminer.featurizers.conversions

Name	Description
ConversionFeaturizer	Abstract class to perform data conversions.
StrToComposition	Utility featurizer to convert a string to a Composition
StructureToComposition	Utility featurizer to convert a Structure to a Composition.
StructureToIStructure	Utility featurizer to convert a Structure to an immutable IStructure.
DictToObject	Utility featurizer to decode a dict to Python object via MSON.
JsonToObject	Utility featurizer to decode json data to a Python object via MSON.
StructureToOxidStructure	Utility featurizer to add oxidation states to a pymatgen Structure.
CompositionToOxidComposition	Utility featurizer to add oxidation states to a pymatgen Composition.
CompositionToStructureFromMP	Featurizer to get a Structure object from Materials Project using the
PymatgenFunctionApplicator	Featurizer to run any function using on/from pymatgen primitives.
ASEAtomstoStructure	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
SiteDOS	report the fractional s/p/d/f dos for a particular site. a CompleteDos
DOSFeaturizer	Significant character and contribution of the density of state from a
DopingFermi	The fermi level (w.r.t. selected reference energy) associated with a
Hybridization	quantify s/p/d/f orbital character and their hybridizations at band edges
DosAsymmetry	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
FunctionFeaturizer	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
BondOrientationalParameter	Averages of spherical harmonics of local neighbors
AverageBondLength	Determines the average bond length between one specific site
AverageBondAngle	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
ChemicalSRO	Chemical short range ordering, deviation of local site and nominal structure compositions
EwaldSiteEnergy	Compute site energy from Coulombic interactions
LocalPropertyDifference	Differences in elemental properties between site and its neighboring sites.
SiteElementalProperty	Elemental properties of atom on a certain site

external

matminer.featurizers.site.external

Site featurizers requiring external libraries for core functionality.

Name	Description
SOAP	Smooth overlap of atomic positions (interface via DScribe).

fingerprint

matminer.featurizers.site.fingerprint

Site featurizers that fingerprint a site using local geometry.

Name	Description
AGNIFingerprints	Product integral of RDF and Gaussian window function, from Botu et al.
OPSiteFingerprint	Local structure order parameters computed from a site’s neighbor env.
CrystalNNFingerprint	A local order parameter fingerprint for periodic crystals.
VoronoiFingerprint	Voronoi tessellation-based features around target site.
ChemEnvSiteFingerprint	Resemblance of given sites to ideal environments

misc

matminer.featurizers.site.misc

Miscellaneous site featurizers.

Name	Description
IntersticeDistribution	Interstice distribution in the neighboring cluster around an atom site.
CoordinationNumber	Number of first nearest neighbors of a site.

rdf

matminer.featurizers.site.rdf

Site featurizers based on distribution functions.

Name	Description
GaussianSymmFunc	Gaussian symmetry function features suggested by Behler et al.
GeneralizedRadialDistributionFunction	Compute the general radial distribution function (GRDF) for a site.
AngularFourierSeries	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
BondFractions	Compute the fraction of each bond in a structure, based on NearestNeighbors.
BagofBonds	Compute a Bag of Bonds vector, as first described by Hansen et al. (2015).
GlobalInstabilityIndex	The global instability index of a structure.
StructuralHeterogeneity	Variance in the bond lengths and atomic volumes in a structure
MinimumRelativeDistances	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
JarvisCFID	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
CoulombMatrix	The Coulomb matrix, a representation of nuclear coulombic interaction.
SineCoulombMatrix	A variant of the Coulomb matrix developed for periodic crystals.
OrbitalFieldMatrix	Representation based on the valence shell electrons of neighboring atoms.

misc

matminer.featurizers.structure.misc

Miscellaneous structure featurizers.

Name	Description
EwaldEnergy	Compute the energy from Coulombic interactions.
StructureComposition	Features related to the composition of a structure
XRDPowderPattern	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
DensityFeatures	Calculates density and density-like features
ChemicalOrdering	How much the ordering of species in the structure differs from random
MaximumPackingEfficiency	Maximum possible packing efficiency of this structure
StructuralComplexity	Shannon information entropy of a structure.

rdf

matminer.featurizers.structure.rdf

Structure featurizers implementing radial distribution functions.

Name	Description
RadialDistributionFunction	Calculate the radial distribution function (RDF) of a crystal structure.
PartialRadialDistributionFunction	Compute the partial radial distribution function (PRDF) of an xtal structure
ElectronicRadialDistributionFunction	Calculate the inherent electronic radial distribution function (ReDF)

sites

matminer.featurizers.structure.sites

Structure featurizers based on aggregating site features.

Name	Description
SiteStatsFingerprint	Computes statistics of properties across all sites in a structure.

symmetry

matminer.featurizers.structure.symmetry

Structure featurizers based on symmetry.

Name	Description
GlobalSymmetryFeatures	Determines symmetry features, e.g. spacegroup number and crystal system
Dimensionality	Returns dimensionality of structure: 1 means linear chains of atoms OR