==================== 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) .. 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. ------------------------------------ (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. ------------------------------------------- (matminer.featurizers.composition) .. 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. * - :code:`OxidationStates` - Statistics about the oxidation states for each specie. * - :code:`AtomicOrbitals` - Determine HOMO/LUMO features based on a composition. * - :code:`BandCenter` - Estimation of absolute position of band center using electronegativity. * - :code:`ElectronegativityDiff` - Features from electronegativity differences between anions and cations. * - :code:`ElectronAffinity` - Calculate average electron affinity times formal charge of anion elements. * - :code:`Stoichiometry` - Calculate norms of stoichiometric attributes. * - :code:`ValenceOrbital` - Attributes of valence orbital shells * - :code:`IonProperty` - Ionic property attributes. Similar to ElementProperty. * - :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:`CohesiveEnergy` - Cohesive energy per atom using elemental cohesive energies and * - :code:`CohesiveEnergyMP` - Cohesive energy per atom lookup using Materials Project * - :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:`AtomicPackingEfficiency` - Packing efficiency based on a geometric theory of the amorphous packing ----------- conversions ----------- Conversion utilities. --------------------- (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 --- dos --- Features based on a material's electronic density of states. ------------------------------------------------------------ (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. ------------------------------------------------------------------------- (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. ----------------------------------------------------------------- (matminer.featurizers.site) .. 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:`IntersticeDistribution` - Interstice distribution in the neighboring cluster around an atom site. * - :code:`ChemicalSRO` - Chemical short range ordering, deviation of local site and nominal structure compositions * - :code:`GaussianSymmFunc` - Gaussian symmetry function features suggested by Behler et al. * - :code:`EwaldSiteEnergy` - Compute site energy from Coulombic interactions * - :code:`ChemEnvSiteFingerprint` - Resemblance of given sites to ideal environments * - :code:`CoordinationNumber` - Number of first nearest neighbors of a site. * - :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 * - :code:`LocalPropertyDifference` - Differences in elemental properties between site and its neighboring sites. * - :code:`BondOrientationalParameter` - Averages of spherical harmonics of local neighbors * - :code:`SiteElementalProperty` - Elemental properties of atom on a certain site * - :code:`AverageBondLength` - Determines the average bond length between one specific site * - :code:`AverageBondAngle` - Determines the average bond angles of a specific site with * - :code:`SOAP` - Smooth overlap of atomic positions (interface via DScribe). --------- structure --------- Generating features based on a material's crystal structure. ------------------------------------------------------------ (matminer.featurizers.structure) .. list-table:: :align: left :widths: 30 70 :header-rows: 1 * - Name - Description * - :code:`DensityFeatures` - Calculates density and density-like features * - :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 * - :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) * - :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. * - :code:`MinimumRelativeDistances` - Determines the relative distance of each site to its closest neighbor. * - :code:`SiteStatsFingerprint` - Computes statistics of properties across all sites in a structure. * - :code:`EwaldEnergy` - Compute the energy from Coulombic interactions. * - :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:`StructuralHeterogeneity` - Variance in the bond lengths and atomic volumes in a structure * - :code:`MaximumPackingEfficiency` - Maximum possible packing efficiency of this structure * - :code:`ChemicalOrdering` - How much the ordering of species in the structure differs from random * - :code:`StructureComposition` - Features related to the composition of a structure * - :code:`XRDPowderPattern` - 1D array representing powder diffraction of a structure as calculated by * - :code:`CGCNNFeaturizer` - Features generated by training a Crystal Graph Convolutional Neural Network * - :code:`JarvisCFID` - Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML. * - :code:`GlobalInstabilityIndex` - The global instability index of a structure. * - :code:`StructuralComplexity` - Shannon information entropy of a structure.