Table of Featurizers¶
Below, you will find a description of each featurizer, listed in tables grouped by module.
bandstructure¶
base¶
Parent classes and meta-featurizers.¶
(matminer.featurizers.base)
Name |
Description |
---|---|
|
Class to run multiple featurizers on the same input data. [more] |
|
Use the output of a machine learning model as features [more] |
|
Abstract class to calculate features from raw materials input data [more] |
composition¶
Features based on a material’s composition.¶
(matminer.featurizers.composition)
Name |
Description |
---|---|
|
Class to calculate elemental property attributes. [more] |
|
Statistics about the oxidation states for each specie. [more] |
|
Determine HOMO/LUMO features based on a composition. [more] |
|
Estimation of absolute position of band center using electronegativity. [more] |
|
Features from electronegativity differences between anions and cations. [more] |
|
Calculate average electron affinity times formal charge of anion elements. [more] |
|
Calculate norms of stoichiometric attributes. [more] |
|
Attributes of valence orbital shells [more] |
|
Ionic property attributes. Similar to ElementProperty. [more] |
|
Class to calculate the atomic fraction of each element in a composition. [more] |
|
Class to calculate fraction of magnetic transition metals in a composition. [more] |
|
Cohesive energy per atom using elemental cohesive energies and [more] |
|
Formation enthalpies of intermetallic compounds, from Miedema et al. [more] |
|
Mixing thermochemistry and size mismatch terms of Yang and Zhang (2012) [more] |
|
Packing efficiency based on a geometric theory of the amorphous packing [more] |
conversions¶
Conversion utilities.¶
(matminer.featurizers.conversions)
Name |
Description |
---|---|
|
Abstract class to perform data conversions. [more] |
|
Utility featurizer to convert a string to a Composition [more] |
|
Utility featurizer to convert a Structure to a Composition. [more] |
|
Utility featurizer to convert a Structure to an immutable IStructure. [more] |
|
Utility featurizer to decode a dict to Python object via MSON. [more] |
|
Utility featurizer to decode json data to a Python object via MSON. [more] |
|
Utility featurizer to add oxidation states to a pymatgen Structure. [more] |
|
Utility featurizer to add oxidation states to a pymatgen Composition. [more] |
|
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 |
---|---|
|
report the fractional s/p/d/f dos for a particular site. a CompleteDos [more] |
|
Significant character and contribution of the density of state from a [more] |
|
The fermi level (w.r.t. selected reference energy) associated with a [more] |
|
quantify s/p/d/f orbital character and their hybridizations at band edges [more] |
|
Quantifies the asymmetry of the DOS near the Fermi level. [more] |
function¶
site¶
Features from individual sites in a material’s crystal structure.¶
(matminer.featurizers.site)
Name |
Description |
---|---|
|
Product integral of RDF and Gaussian window function, from Botu et al. [more] |
|
Local structure order parameters computed from a site’s neighbor env. [more] |
|
A local order parameter fingerprint for periodic crystals. [more] |
|
Voronoi tessellation-based features around target site. [more] |
|
Chemical short range ordering, deviation of local site and nominal structure compositions [more] |
|
Gaussian symmetry function features suggested by Behler et al. [more] |
|
Compute site energy from Coulombic interactions [more] |
|
Resemblance of given sites to ideal environments [more] |
|
Number of first nearest neighbors of a site. [more] |
|
Compute the general radial distribution function (GRDF) for a site. [more] |
|
Compute the angular Fourier series (AFS), including both angular and radial info [more] |
|
Differences in elemental properties between site and its neighboring sites. [more] |
|
Averages of spherical harmonics of local neighbors [more] |
|
Elemental properties of atom on a certain site [more] |
|
Determines the average bond length between one specific site [more] |
|
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 |
---|---|
|
Calculates density and density-like features [more] |
|
Determines symmetry features, e.g. spacegroup number and crystal system [more] |
|
Returns dimensionality of structure: 1 means linear chains of atoms OR [more] |
|
Calculate the radial distribution function (RDF) of a crystal structure. [more] |
|
Compute the partial radial distribution function (PRDF) of an xtal structure [more] |
|
Calculate the inherent electronic radial distribution function (ReDF) [more] |
|
The Coulomb matrix, a representation of nuclear coulombic interaction. [more] |
|
A variant of the Coulomb matrix developed for periodic crystals. [more] |
|
Representation based on the valence shell electrons of neighboring atoms. [more] |
|
Determines the relative distance of each site to its closest neighbor. [more] |
|
Computes statistics of properties across all sites in a structure. [more] |
|
Compute the energy from Coulombic interactions. [more] |
|
Compute the fraction of each bond in a structure, based on NearestNeighbors. [more] |
|
Compute a Bag of Bonds vector, as first described by Hansen et al. (2015). [more] |
|
Variance in the bond lengths and atomic volumes in a structure [more] |
|
Maximum possible packing efficiency of this structure [more] |
|
How much the ordering of species in the structure differs from random [more] |
|
Features related to the composition of a structure [more] |
|
1D array representing powder diffraction of a structure as calculated by [more] |
|
Features generated by training a Crystal Graph Convolutional Neural Network [more] |
|
Classical Force-Field Inspired Descriptors (CFID) from Jarvis-ML. [more] |
|
Smooth overlap of atomic positions (interface via dscribe). [more] |
|
Will compute the global instability index of a structure. [more] |