Below, you will find a description of each featurizer, listed in tables grouped by module. ------------- bandstructure ------------- Features derived from a material's electronic bandstructure. ------------------------------------------------------------ :code:`matminer.featurizers.bandstructure` .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`BranchPointEnergy` - Branch point energy and absolute band edge position. * - :code:`BandFeaturizer` - Featurizes a pymatgen band structure object. ---- base ---- Parent classes and meta-featurizers. ------------------------------------ :code:`matminer.featurizers.base` .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`MultipleFeaturizer` - Class to run multiple featurizers on the same input data. * - :code:`StackedFeaturizer` - Use the output of a machine learning model as features * - :code:`BaseFeaturizer` - Abstract class to calculate features from raw materials input data ----------- composition ----------- Features based on a material's composition. ------------------------------------------- alloy _____ :code:`matminer.featurizers.composition.alloy` Composition featurizers specialized for use with alloys. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`Miedema` - Formation enthalpies of intermetallic compounds, from Miedema et al. * - :code:`YangSolidSolution` - Mixing thermochemistry and size mismatch terms of Yang and Zhang (2012) * - :code:`WenAlloys` - Calculate features for alloy properties. composite _________ :code:`matminer.featurizers.composition.composite` Composition featurizers for composite features containing more than 1 category of general-purpose data. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`ElementProperty` - Class to calculate elemental property attributes. * - :code:`Meredig` - Class to calculate features as defined in Meredig et. al. element _______ :code:`matminer.featurizers.composition.element` Composition featurizers for elemental data and stoichiometry. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`ElementFraction` - Class to calculate the atomic fraction of each element in a composition. * - :code:`TMetalFraction` - Class to calculate fraction of magnetic transition metals in a composition. * - :code:`Stoichiometry` - Calculate norms of stoichiometric attributes. * - :code:`BandCenter` - Estimation of absolute position of band center using electronegativity. ion ___ :code:`matminer.featurizers.composition.ion` Composition featurizers for compositions with ionic data. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`OxidationStates` - Statistics about the oxidation states for each specie. * - :code:`IonProperty` - Ionic property attributes. Similar to ElementProperty. * - :code:`ElectronAffinity` - Calculate average electron affinity times formal charge of anion elements. * - :code:`ElectronegativityDiff` - Features from electronegativity differences between anions and cations. orbital _______ :code:`matminer.featurizers.composition.orbital` Composition featurizers for orbital data. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`AtomicOrbitals` - Determine HOMO/LUMO features based on a composition. * - :code:`ValenceOrbital` - Attributes of valence orbital shells packing _______ :code:`matminer.featurizers.composition.packing` Composition featurizers for determining packing characteristics. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`AtomicPackingEfficiency` - Packing efficiency based on a geometric theory of the amorphous packing thermo ______ :code:`matminer.featurizers.composition.thermo` Composition featurizers for thermodynamic properties. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`CohesiveEnergy` - Cohesive energy per atom using elemental cohesive energies and * - :code:`CohesiveEnergyMP` - Cohesive energy per atom lookup using Materials Project ----------- conversions ----------- Conversion utilities. --------------------- :code:`matminer.featurizers.conversions` .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`ConversionFeaturizer` - Abstract class to perform data conversions. * - :code:`StrToComposition` - Utility featurizer to convert a string to a Composition * - :code:`StructureToComposition` - Utility featurizer to convert a Structure to a Composition. * - :code:`StructureToIStructure` - Utility featurizer to convert a Structure to an immutable IStructure. * - :code:`DictToObject` - Utility featurizer to decode a dict to Python object via MSON. * - :code:`JsonToObject` - Utility featurizer to decode json data to a Python object via MSON. * - :code:`StructureToOxidStructure` - Utility featurizer to add oxidation states to a pymatgen Structure. * - :code:`CompositionToOxidComposition` - Utility featurizer to add oxidation states to a pymatgen Composition. * - :code:`CompositionToStructureFromMP` - Featurizer to get a Structure object from Materials Project using the * - :code:`PymatgenFunctionApplicator` - Featurizer to run any function using on/from pymatgen primitives. * - :code:`ASEAtomstoStructure` - Convert dataframes of ase structures to pymatgen structures for further use with --- dos --- Features based on a material's electronic density of states. ------------------------------------------------------------ :code:`matminer.featurizers.dos` .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`SiteDOS` - report the fractional s/p/d/f dos for a particular site. a CompleteDos * - :code:`DOSFeaturizer` - Significant character and contribution of the density of state from a * - :code:`DopingFermi` - The fermi level (w.r.t. selected reference energy) associated with a * - :code:`Hybridization` - quantify s/p/d/f orbital character and their hybridizations at band edges * - :code:`DosAsymmetry` - Quantifies the asymmetry of the DOS near the Fermi level. -------- function -------- Classes for expanding sets of features calculated with other featurizers. ------------------------------------------------------------------------- :code:`matminer.featurizers.function` .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`FunctionFeaturizer` - Features from functions applied to existing features, e.g. "1/x" ---- site ---- Features from individual sites in a material's crystal structure. ----------------------------------------------------------------- bonding _______ :code:`matminer.featurizers.site.bonding` Site featurizers based on bonding. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`BondOrientationalParameter` - Averages of spherical harmonics of local neighbors * - :code:`AverageBondLength` - Determines the average bond length between one specific site * - :code:`AverageBondAngle` - Determines the average bond angles of a specific site with chemical ________ :code:`matminer.featurizers.site.chemical` Site featurizers based on local chemical information, rather than geometry alone. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`ChemicalSRO` - Chemical short range ordering, deviation of local site and nominal structure compositions * - :code:`EwaldSiteEnergy` - Compute site energy from Coulombic interactions * - :code:`LocalPropertyDifference` - Differences in elemental properties between site and its neighboring sites. * - :code:`SiteElementalProperty` - Elemental properties of atom on a certain site external ________ :code:`matminer.featurizers.site.external` Site featurizers requiring external libraries for core functionality. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`SOAP` - Smooth overlap of atomic positions (interface via DScribe). fingerprint ___________ :code:`matminer.featurizers.site.fingerprint` Site featurizers that fingerprint a site using local geometry. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`AGNIFingerprints` - Product integral of RDF and Gaussian window function, from `Botu et al `_. * - :code:`OPSiteFingerprint` - Local structure order parameters computed from a site's neighbor env. * - :code:`CrystalNNFingerprint` - A local order parameter fingerprint for periodic crystals. * - :code:`VoronoiFingerprint` - Voronoi tessellation-based features around target site. * - :code:`ChemEnvSiteFingerprint` - Resemblance of given sites to ideal environments misc ____ :code:`matminer.featurizers.site.misc` Miscellaneous site featurizers. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`IntersticeDistribution` - Interstice distribution in the neighboring cluster around an atom site. * - :code:`CoordinationNumber` - Number of first nearest neighbors of a site. rdf ___ :code:`matminer.featurizers.site.rdf` Site featurizers based on distribution functions. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`GaussianSymmFunc` - Gaussian symmetry function features suggested by Behler et al. * - :code:`GeneralizedRadialDistributionFunction` - Compute the general radial distribution function (GRDF) for a site. * - :code:`AngularFourierSeries` - Compute the angular Fourier series (AFS), including both angular and radial info --------- structure --------- Generating features based on a material's crystal structure. ------------------------------------------------------------ bonding _______ :code:`matminer.featurizers.structure.bonding` Structure featurizers based on bonding. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`BondFractions` - Compute the fraction of each bond in a structure, based on NearestNeighbors. * - :code:`BagofBonds` - Compute a Bag of Bonds vector, as first described by Hansen et al. (2015). * - :code:`GlobalInstabilityIndex` - The global instability index of a structure. * - :code:`StructuralHeterogeneity` - Variance in the bond lengths and atomic volumes in a structure * - :code:`MinimumRelativeDistances` - Determines the relative distance of each site to its closest neighbor. composite _________ :code:`matminer.featurizers.structure.composite` Structure featurizers producing more than one kind of structure feature data. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`JarvisCFID` - Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML. matrix ______ :code:`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. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`CoulombMatrix` - The Coulomb matrix, a representation of nuclear coulombic interaction. * - :code:`SineCoulombMatrix` - A variant of the Coulomb matrix developed for periodic crystals. * - :code:`OrbitalFieldMatrix` - Representation based on the valence shell electrons of neighboring atoms. misc ____ :code:`matminer.featurizers.structure.misc` Miscellaneous structure featurizers. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`EwaldEnergy` - Compute the energy from Coulombic interactions. * - :code:`StructureComposition` - Features related to the composition of a structure * - :code:`XRDPowderPattern` - 1D array representing powder diffraction of a structure as calculated by order _____ :code:`matminer.featurizers.structure.order` Structure featurizers based on packing or ordering. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`DensityFeatures` - Calculates density and density-like features * - :code:`ChemicalOrdering` - How much the ordering of species in the structure differs from random * - :code:`MaximumPackingEfficiency` - Maximum possible packing efficiency of this structure * - :code:`StructuralComplexity` - Shannon information entropy of a structure. rdf ___ :code:`matminer.featurizers.structure.rdf` Structure featurizers implementing radial distribution functions. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`RadialDistributionFunction` - Calculate the radial distribution function (RDF) of a crystal structure. * - :code:`PartialRadialDistributionFunction` - Compute the partial radial distribution function (PRDF) of an xtal structure * - :code:`ElectronicRadialDistributionFunction` - Calculate the inherent electronic radial distribution function (ReDF) sites _____ :code:`matminer.featurizers.structure.sites` Structure featurizers based on aggregating site features. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`SiteStatsFingerprint` - Computes statistics of properties across all sites in a structure. symmetry ________ :code:`matminer.featurizers.structure.symmetry` Structure featurizers based on symmetry. .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`GlobalSymmetryFeatures` - Determines symmetry features, e.g. spacegroup number and crystal system * - :code:`Dimensionality` - Returns dimensionality of structure: 1 means linear chains of atoms OR