How to use the matminer.featurizers.structure.SineCoulombMatrix function in matminer

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github hackingmaterials / automatminer / automatminer / featurization / sets.py View on Github external
def need_fit(self):
        fs = [
            sf.PartialRadialDistributionFunction(),
            sf.BondFractions(),
            sf.BagofBonds(coulomb_matrix=sf.CoulombMatrix()),
            sf.BagofBonds(coulomb_matrix=sf.SineCoulombMatrix()),
        ]
        return self._get_featurizers(fs)
github hackingmaterials / automatminer / automatminer / featurization / sets.py View on Github external
def all(self):
        fs = [
            # Vector
            self.ssf.from_preset("CrystalNNFingerprint_ops"),
            self.ssf.from_preset("BondLength-dejong2016"),
            self.ssf.from_preset("BondAngle-dejong2016"),
            self.ssf.from_preset("Composition-dejong2016_SD"),
            self.ssf.from_preset("Composition-dejong2016_AD"),
            self.ssf.from_preset("CoordinationNumber_ward-prb-2017"),
            self.ssf.from_preset("LocalPropertyDifference_ward-prb-2017"),
            sf.BondFractions(approx_bonds=False),
            sf.BagofBonds(coulomb_matrix=sf.CoulombMatrix()),
            sf.BagofBonds(coulomb_matrix=sf.SineCoulombMatrix()),
            sf.CoulombMatrix(flatten=True),
            sf.BondFractions(),
            # Non vector
            sf.CoulombMatrix(flatten=False),  # returns matrix
            sf.SineCoulombMatrix(flatten=False),  # returns matrix
            sf.RadialDistributionFunction(),  # returns dict
            sf.MinimumRelativeDistances(),  # returns a list
            sf.ElectronicRadialDistributionFunction(),  # returns ??
            sf.PartialRadialDistributionFunction(),  # returns ??
        ]
        fs += self.heavy
        return self._get_featurizers(fs)
github hackingmaterials / automatminer / automatminer / featurization / sets.py View on Github external
def express(self):
        fs = [
            sf.DensityFeatures(),
            sf.GlobalSymmetryFeatures(),
            sf.EwaldEnergy(),
            sf.SineCoulombMatrix(flatten=True),
            sf.GlobalInstabilityIndex(),
            sf.StructuralComplexity(),
        ]
        return self._get_featurizers(fs)
github hackingmaterials / automatminer / automatminer / featurization / sets.py View on Github external
def debug(self):
        return self._get_featurizers([sf.SineCoulombMatrix(flatten=True)])
github hackingmaterials / automatminer / automatminer / featurization / sets.py View on Github external
# Vector
            self.ssf.from_preset("CrystalNNFingerprint_ops"),
            self.ssf.from_preset("BondLength-dejong2016"),
            self.ssf.from_preset("BondAngle-dejong2016"),
            self.ssf.from_preset("Composition-dejong2016_SD"),
            self.ssf.from_preset("Composition-dejong2016_AD"),
            self.ssf.from_preset("CoordinationNumber_ward-prb-2017"),
            self.ssf.from_preset("LocalPropertyDifference_ward-prb-2017"),
            sf.BondFractions(approx_bonds=False),
            sf.BagofBonds(coulomb_matrix=sf.CoulombMatrix()),
            sf.BagofBonds(coulomb_matrix=sf.SineCoulombMatrix()),
            sf.CoulombMatrix(flatten=True),
            sf.BondFractions(),
            # Non vector
            sf.CoulombMatrix(flatten=False),  # returns matrix
            sf.SineCoulombMatrix(flatten=False),  # returns matrix
            sf.RadialDistributionFunction(),  # returns dict
            sf.MinimumRelativeDistances(),  # returns a list
            sf.ElectronicRadialDistributionFunction(),  # returns ??
            sf.PartialRadialDistributionFunction(),  # returns ??
        ]
        fs += self.heavy
        return self._get_featurizers(fs)