def __init__(self, exclude=None):
super(CompositionFeaturizers, self).__init__(exclude=exclude)
self._fast_featurizers = [
cf.AtomicOrbitals(),
cf.ElementProperty.from_preset("matminer"),
cf.ElementProperty.from_preset("magpie"),
cf.ElementProperty.from_preset("matscholar_el"),
cf.ElementProperty.from_preset("deml"),
cf.ElementFraction(),
cf.Stoichiometry(),
cf.TMetalFraction(),
cf.BandCenter(),
cf.ValenceOrbital()
]
self._slow_featurizers = [
cf.Miedema(),
cf.AtomicPackingEfficiency(), # slower than the rest
cf.CohesiveEnergy() # requires mpid present
]
self._need_oxi_featurizers = [
cf.YangSolidSolution(),
cf.CationProperty.from_preset(preset_name='deml'),
cf.OxidationStates.from_preset(preset_name='deml'),
cf.ElectronAffinity(),
cf.ElectronegativityDiff(),
cf.IonProperty()
]
self._intermetallics_only = [
cf.YangSolidSolution(),
cf.Miedema(),
]
def express(self):
fs = [
cf.ElementProperty.from_preset("magpie"),
cf.OxidationStates.from_preset(preset_name='deml'),
cf.ElectronAffinity(),
cf.IonProperty(),
cf.YangSolidSolution(),
cf.Miedema(),
]
return self._get_featurizers(fs)
def all(self):
fs = [
cf.AtomicOrbitals(),
cf.ElementProperty.from_preset("matminer"),
cf.ElementProperty.from_preset("magpie"),
cf.ElementProperty.from_preset("matscholar_el"),
cf.ElementProperty.from_preset("deml"),
cf.ElementFraction(),
cf.Stoichiometry(),
cf.TMetalFraction(),
cf.BandCenter(),
cf.ValenceOrbital(),
cf.YangSolidSolution(),
cf.CationProperty.from_preset(preset_name='deml'),
cf.OxidationStates.from_preset(preset_name='deml'),
cf.ElectronAffinity(),
cf.ElectronegativityDiff(),
cf.IonProperty(),
cf.Miedema(),
cf.AtomicPackingEfficiency(), # slower than the rest
cf.CohesiveEnergy() # requires mpid present
]
return self._get_featurizers(fs)