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.

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.

(matminer.featurizers.composition)

Name

Description

ElementProperty

Class to calculate elemental property attributes.

Meredig

Class to calculate features as defined in Meredig et. al.

OxidationStates

Statistics about the oxidation states for each specie.

AtomicOrbitals

Determine HOMO/LUMO features based on a composition.

BandCenter

Estimation of absolute position of band center using electronegativity.

ElectronegativityDiff

Features from electronegativity differences between anions and cations.

ElectronAffinity

Calculate average electron affinity times formal charge of anion elements.

Stoichiometry

Calculate norms of stoichiometric attributes.

ValenceOrbital

Attributes of valence orbital shells

IonProperty

Ionic property attributes. Similar to ElementProperty.

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.

CohesiveEnergy

Cohesive energy per atom using elemental cohesive energies and

Miedema

Formation enthalpies of intermetallic compounds, from Miedema et al.

YangSolidSolution

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

AtomicPackingEfficiency

Packing efficiency based on a geometric theory of the amorphous packing

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

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.

(matminer.featurizers.site)

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.

ChemicalSRO

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

GaussianSymmFunc

Gaussian symmetry function features suggested by Behler et al.

EwaldSiteEnergy

Compute site energy from Coulombic interactions

ChemEnvSiteFingerprint

Resemblance of given sites to ideal environments

CoordinationNumber

Number of first nearest neighbors of a site.

GeneralizedRadialDistributionFunction

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

AngularFourierSeries

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

LocalPropertyDifference

Differences in elemental properties between site and its neighboring sites.

BondOrientationalParameter

Averages of spherical harmonics of local neighbors

SiteElementalProperty

Elemental properties of atom on a certain site

AverageBondLength

Determines the average bond length between one specific site

AverageBondAngle

Determines the average bond angles of a specific site with

structure

Generating features based on a material’s crystal structure.

(matminer.featurizers.structure)

Name

Description

DensityFeatures

Calculates density and density-like features

GlobalSymmetryFeatures

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

Dimensionality

Returns dimensionality of structure: 1 means linear chains of atoms OR

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)

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.

MinimumRelativeDistances

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

SiteStatsFingerprint

Computes statistics of properties across all sites in a structure.

EwaldEnergy

Compute the energy from Coulombic interactions.

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).

StructuralHeterogeneity

Variance in the bond lengths and atomic volumes in a structure

MaximumPackingEfficiency

Maximum possible packing efficiency of this structure

ChemicalOrdering

How much the ordering of species in the structure differs from random

StructureComposition

Features related to the composition of a structure

XRDPowderPattern

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

CGCNNFeaturizer

Features generated by training a Crystal Graph Convolutional Neural Network

JarvisCFID

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

SOAP

Smooth overlap of atomic positions (interface via dscribe).

GlobalInstabilityIndex

The global instability index of a structure.

StructuralComplexity

Shannon information entropy of a structure.