Table of Featurizers

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. [more]

BandFeaturizer

Featurizes a pymatgen band structure object. [more]

base

Parent classes and meta-featurizers.

(matminer.featurizers.base)

Name

Description

MultipleFeaturizer

Class to run multiple featurizers on the same input data. [more]

StackedFeaturizer

Use the output of a machine learning model as features [more]

BaseFeaturizer

Abstract class to calculate features from raw materials input data [more]

composition

Features based on a material’s composition.

(matminer.featurizers.composition)

Name

Description

ElementProperty

Class to calculate elemental property attributes. [more]

OxidationStates

Statistics about the oxidation states for each specie. [more]

AtomicOrbitals

Determine HOMO/LUMO features based on a composition. [more]

BandCenter

Estimation of absolute position of band center using electronegativity. [more]

ElectronegativityDiff

Features from electronegativity differences between anions and cations. [more]

ElectronAffinity

Calculate average electron affinity times formal charge of anion elements. [more]

Stoichiometry

Calculate norms of stoichiometric attributes. [more]

ValenceOrbital

Attributes of valence orbital shells [more]

IonProperty

Ionic property attributes. Similar to ElementProperty. [more]

ElementFraction

Class to calculate the atomic fraction of each element in a composition. [more]

TMetalFraction

Class to calculate fraction of magnetic transition metals in a composition. [more]

CohesiveEnergy

Cohesive energy per atom using elemental cohesive energies and [more]

Miedema

Formation enthalpies of intermetallic compounds, from Miedema et al. [more]

YangSolidSolution

Mixing thermochemistry and size mismatch terms of Yang and Zhang (2012) [more]

AtomicPackingEfficiency

Packing efficiency based on a geometric theory of the amorphous packing [more]

conversions

Conversion utilities.

(matminer.featurizers.conversions)

Name

Description

ConversionFeaturizer

Abstract class to perform data conversions. [more]

StrToComposition

Utility featurizer to convert a string to a Composition [more]

StructureToComposition

Utility featurizer to convert a Structure to a Composition. [more]

StructureToIStructure

Utility featurizer to convert a Structure to an immutable IStructure. [more]

DictToObject

Utility featurizer to decode a dict to Python object via MSON. [more]

JsonToObject

Utility featurizer to decode json data to a Python object via MSON. [more]

StructureToOxidStructure

Utility featurizer to add oxidation states to a pymatgen Structure. [more]

CompositionToOxidComposition

Utility featurizer to add oxidation states to a pymatgen Composition. [more]

CompositionToStructureFromMP

Featurizer to get a Structure object from Materials Project using the [more]

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 [more]

DOSFeaturizer

Significant character and contribution of the density of state from a [more]

DopingFermi

The fermi level (w.r.t. selected reference energy) associated with a [more]

Hybridization

quantify s/p/d/f orbital character and their hybridizations at band edges [more]

DosAsymmetry

Quantifies the asymmetry of the DOS near the Fermi level. [more]

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” [more]

site

Features from individual sites in a material’s crystal structure.

(matminer.featurizers.site)

Name

Description

AGNIFingerprints

Product integral of RDF and Gaussian window function, from Botu et al. [more]

OPSiteFingerprint

Local structure order parameters computed from a site’s neighbor env. [more]

CrystalNNFingerprint

A local order parameter fingerprint for periodic crystals. [more]

VoronoiFingerprint

Voronoi tessellation-based features around target site. [more]

ChemicalSRO

Chemical short range ordering, deviation of local site and nominal structure compositions [more]

GaussianSymmFunc

Gaussian symmetry function features suggested by Behler et al. [more]

EwaldSiteEnergy

Compute site energy from Coulombic interactions [more]

ChemEnvSiteFingerprint

Resemblance of given sites to ideal environments [more]

CoordinationNumber

Number of first nearest neighbors of a site. [more]

GeneralizedRadialDistributionFunction

Compute the general radial distribution function (GRDF) for a site. [more]

AngularFourierSeries

Compute the angular Fourier series (AFS), including both angular and radial info [more]

LocalPropertyDifference

Differences in elemental properties between site and its neighboring sites. [more]

BondOrientationalParameter

Averages of spherical harmonics of local neighbors [more]

SiteElementalProperty

Elemental properties of atom on a certain site [more]

AverageBondLength

Determines the average bond length between one specific site [more]

AverageBondAngle

Determines the average bond angles of a specific site with [more]

structure

Generating features based on a material’s crystal structure.

(matminer.featurizers.structure)

Name

Description

DensityFeatures

Calculates density and density-like features [more]

GlobalSymmetryFeatures

Determines symmetry features, e.g. spacegroup number and crystal system [more]

Dimensionality

Returns dimensionality of structure: 1 means linear chains of atoms OR [more]

RadialDistributionFunction

Calculate the radial distribution function (RDF) of a crystal structure. [more]

PartialRadialDistributionFunction

Compute the partial radial distribution function (PRDF) of an xtal structure [more]

ElectronicRadialDistributionFunction

Calculate the inherent electronic radial distribution function (ReDF) [more]

CoulombMatrix

The Coulomb matrix, a representation of nuclear coulombic interaction. [more]

SineCoulombMatrix

A variant of the Coulomb matrix developed for periodic crystals. [more]

OrbitalFieldMatrix

Representation based on the valence shell electrons of neighboring atoms. [more]

MinimumRelativeDistances

Determines the relative distance of each site to its closest neighbor. [more]

SiteStatsFingerprint

Computes statistics of properties across all sites in a structure. [more]

EwaldEnergy

Compute the energy from Coulombic interactions. [more]

BondFractions

Compute the fraction of each bond in a structure, based on NearestNeighbors. [more]

BagofBonds

Compute a Bag of Bonds vector, as first described by Hansen et al. (2015). [more]

StructuralHeterogeneity

Variance in the bond lengths and atomic volumes in a structure [more]

MaximumPackingEfficiency

Maximum possible packing efficiency of this structure [more]

ChemicalOrdering

How much the ordering of species in the structure differs from random [more]

StructureComposition

Features related to the composition of a structure [more]

XRDPowderPattern

1D array representing powder diffraction of a structure as calculated by [more]

CGCNNFeaturizer

Features generated by training a Crystal Graph Convolutional Neural Network [more]

JarvisCFID

Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML. [more]

SOAP

Smooth overlap of atomic positions (interface via dscribe). [more]

GlobalInstabilityIndex

Will compute the global instability index of a structure. [more]