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
`CohesiveEnergyMP`	Cohesive energy per atom lookup using Materials Project
`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.
`IntersticeDistribution`	Interstice distribution in the neighboring cluster around an atom 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
`SOAP`	Smooth overlap of atomic positions (interface via DScribe).

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.
`GlobalInstabilityIndex`	The global instability index of a structure.
`StructuralComplexity`	Shannon information entropy of a structure.