pymatgen.core package
Subpackages
Submodules
- pymatgen.core.bonds module
- pymatgen.core.composition module
ChemicalPotentialCompositionComposition.add_charges_from_oxi_state_guesses()Composition.almost_equals()Composition.alphabetical_formulaComposition.amount_toleranceComposition.anonymized_formulaComposition.as_dict()Composition.average_electronegComposition.chemical_systemComposition.contains_element_type()Composition.copy()Composition.element_compositionComposition.elementsComposition.formulaComposition.fractional_compositionComposition.from_dict()Composition.from_weight_dict()Composition.get_atomic_fraction()Composition.get_el_amt_dict()Composition.get_integer_formula_and_factor()Composition.get_reduced_composition_and_factor()Composition.get_reduced_formula_and_factor()Composition.get_wt_fraction()Composition.hill_formulaComposition.is_elementComposition.iupac_formulaComposition.num_atomsComposition.oxi_probComposition.oxi_state_guesses()Composition.ranked_compositions_from_indeterminate_formula()Composition.reduced_compositionComposition.reduced_formulaComposition.remove_charges()Composition.replace()Composition.special_formulasComposition.to_data_dictComposition.to_pretty_string()Composition.to_reduced_dictComposition.to_weight_dictComposition.total_electronsComposition.validComposition.weight
CompositionErrorreduce_formula()
- pymatgen.core.interface module
InterfaceInterface.as_dict()Interface.copy()Interface.filmInterface.film_indicesInterface.film_layersInterface.film_sitesInterface.film_terminationInterface.from_dict()Interface.from_slabs()Interface.gapInterface.get_shifts_based_on_adsorbate_sites()Interface.get_sorted_structure()Interface.in_plane_offsetInterface.substrateInterface.substrate_indicesInterface.substrate_layersInterface.substrate_sitesInterface.substrate_terminationInterface.vacuum_over_film
count_layers()label_termination()
- pymatgen.core.ion module
- pymatgen.core.lattice module
LatticeLattice.aLattice.abcLattice.alphaLattice.anglesLattice.as_dict()Lattice.bLattice.betaLattice.cLattice.copy()Lattice.cubic()Lattice.d_hkl()Lattice.dot()Lattice.find_all_mappings()Lattice.find_mapping()Lattice.from_dict()Lattice.from_parameters()Lattice.gammaLattice.get_all_distances()Lattice.get_brillouin_zone()Lattice.get_cartesian_coords()Lattice.get_distance_and_image()Lattice.get_frac_coords_from_lll()Lattice.get_fractional_coords()Lattice.get_lll_frac_coords()Lattice.get_lll_reduced_lattice()Lattice.get_miller_index_from_coords()Lattice.get_niggli_reduced_lattice()Lattice.get_points_in_sphere()Lattice.get_points_in_sphere_old()Lattice.get_points_in_sphere_py()Lattice.get_recp_symmetry_operation()Lattice.get_vector_along_lattice_directions()Lattice.get_wigner_seitz_cell()Lattice.hexagonal()Lattice.inv_matrixLattice.is_3d_periodicLattice.is_hexagonal()Lattice.is_orthogonalLattice.lengthsLattice.lll_inverseLattice.lll_mappingLattice.lll_matrixLattice.matrixLattice.metric_tensorLattice.monoclinic()Lattice.norm()Lattice.orthorhombic()Lattice.parametersLattice.pbcLattice.reciprocal_latticeLattice.reciprocal_lattice_crystallographicLattice.rhombohedral()Lattice.scale()Lattice.selling_dist()Lattice.selling_vectorLattice.tetragonal()Lattice.volume
find_neighbors()get_integer_index()get_points_in_spheres()
- pymatgen.core.libxcfunc module
LibxcFuncLibxcFunc.GGA_C_AM05LibxcFunc.GGA_C_APBELibxcFunc.GGA_C_BGCPLibxcFunc.GGA_C_FT97LibxcFunc.GGA_C_GAMLibxcFunc.GGA_C_HCTH_ALibxcFunc.GGA_C_LMLibxcFunc.GGA_C_LYPLibxcFunc.GGA_C_N12LibxcFunc.GGA_C_N12_SXLibxcFunc.GGA_C_OPTCLibxcFunc.GGA_C_OP_B88LibxcFunc.GGA_C_OP_G96LibxcFunc.GGA_C_OP_PBELibxcFunc.GGA_C_OP_PW91LibxcFunc.GGA_C_OP_XALPHALibxcFunc.GGA_C_P86LibxcFunc.GGA_C_PBELibxcFunc.GGA_C_PBEFELibxcFunc.GGA_C_PBEINTLibxcFunc.GGA_C_PBELOCLibxcFunc.GGA_C_PBE_JRGXLibxcFunc.GGA_C_PBE_SOLLibxcFunc.GGA_C_PW91LibxcFunc.GGA_C_Q2DLibxcFunc.GGA_C_REGTPSSLibxcFunc.GGA_C_REVTCALibxcFunc.GGA_C_RGE2LibxcFunc.GGA_C_SOGGA11LibxcFunc.GGA_C_SOGGA11_XLibxcFunc.GGA_C_SPBELibxcFunc.GGA_C_TCALibxcFunc.GGA_C_WILibxcFunc.GGA_C_WI0LibxcFunc.GGA_C_WLLibxcFunc.GGA_C_XPBELibxcFunc.GGA_C_ZPBEINTLibxcFunc.GGA_C_ZPBESOLLibxcFunc.GGA_K_ABSP1LibxcFunc.GGA_K_ABSP2LibxcFunc.GGA_K_APBELibxcFunc.GGA_K_APBEINTLibxcFunc.GGA_K_BALTINLibxcFunc.GGA_K_DKLibxcFunc.GGA_K_ERNZERHOFLibxcFunc.GGA_K_FR_B88LibxcFunc.GGA_K_FR_PW86LibxcFunc.GGA_K_GE2LibxcFunc.GGA_K_GOLDENLibxcFunc.GGA_K_GP85LibxcFunc.GGA_K_GRLibxcFunc.GGA_K_LC94LibxcFunc.GGA_K_LIEBLibxcFunc.GGA_K_LLPLibxcFunc.GGA_K_LUDENALibxcFunc.GGA_K_MEYERLibxcFunc.GGA_K_OL1LibxcFunc.GGA_K_OL2LibxcFunc.GGA_K_PEARSONLibxcFunc.GGA_K_PERDEWLibxcFunc.GGA_K_REVAPBELibxcFunc.GGA_K_REVAPBEINTLibxcFunc.GGA_K_TFVWLibxcFunc.GGA_K_THAKKARLibxcFunc.GGA_K_TW1LibxcFunc.GGA_K_TW2LibxcFunc.GGA_K_TW3LibxcFunc.GGA_K_TW4LibxcFunc.GGA_K_VJKSLibxcFunc.GGA_K_VSKLibxcFunc.GGA_K_VWLibxcFunc.GGA_K_YT65LibxcFunc.GGA_XC_B97_DLibxcFunc.GGA_XC_B97_GGA1LibxcFunc.GGA_XC_EDF1LibxcFunc.GGA_XC_HCTH_120LibxcFunc.GGA_XC_HCTH_147LibxcFunc.GGA_XC_HCTH_407LibxcFunc.GGA_XC_HCTH_407PLibxcFunc.GGA_XC_HCTH_93LibxcFunc.GGA_XC_HCTH_P14LibxcFunc.GGA_XC_HCTH_P76LibxcFunc.GGA_XC_KT2LibxcFunc.GGA_XC_MOHLYPLibxcFunc.GGA_XC_MOHLYP2LibxcFunc.GGA_XC_MPWLYP1WLibxcFunc.GGA_XC_OBLYP_DLibxcFunc.GGA_XC_OPBE_DLibxcFunc.GGA_XC_OPWLYP_DLibxcFunc.GGA_XC_PBE1WLibxcFunc.GGA_XC_PBELYP1WLibxcFunc.GGA_XC_TH1LibxcFunc.GGA_XC_TH2LibxcFunc.GGA_XC_TH3LibxcFunc.GGA_XC_TH4LibxcFunc.GGA_XC_TH_FCLibxcFunc.GGA_XC_TH_FCFOLibxcFunc.GGA_XC_TH_FCOLibxcFunc.GGA_XC_TH_FLLibxcFunc.GGA_XC_VV10LibxcFunc.GGA_XC_XLYPLibxcFunc.GGA_X_2D_B86LibxcFunc.GGA_X_2D_B86_MGCLibxcFunc.GGA_X_2D_B88LibxcFunc.GGA_X_2D_PBELibxcFunc.GGA_X_AIRYLibxcFunc.GGA_X_AK13LibxcFunc.GGA_X_AM05LibxcFunc.GGA_X_APBELibxcFunc.GGA_X_B86LibxcFunc.GGA_X_B86_MGCLibxcFunc.GGA_X_B86_RLibxcFunc.GGA_X_B88LibxcFunc.GGA_X_BAYESIANLibxcFunc.GGA_X_BGCPLibxcFunc.GGA_X_BPCCACLibxcFunc.GGA_X_C09XLibxcFunc.GGA_X_CAPLibxcFunc.GGA_X_DK87_R1LibxcFunc.GGA_X_DK87_R2LibxcFunc.GGA_X_EV93LibxcFunc.GGA_X_FT97_ALibxcFunc.GGA_X_FT97_BLibxcFunc.GGA_X_G96LibxcFunc.GGA_X_GAMLibxcFunc.GGA_X_HCTH_ALibxcFunc.GGA_X_HERMANLibxcFunc.GGA_X_HJS_B88LibxcFunc.GGA_X_HJS_B88_V2LibxcFunc.GGA_X_HJS_B97XLibxcFunc.GGA_X_HJS_PBELibxcFunc.GGA_X_HJS_PBE_SOLLibxcFunc.GGA_X_HTBSLibxcFunc.GGA_X_ITYHLibxcFunc.GGA_X_KT1LibxcFunc.GGA_X_LAGLibxcFunc.GGA_X_LAMBDA_CH_NLibxcFunc.GGA_X_LAMBDA_LO_NLibxcFunc.GGA_X_LAMBDA_OC2_NLibxcFunc.GGA_X_LBLibxcFunc.GGA_X_LBMLibxcFunc.GGA_X_LG93LibxcFunc.GGA_X_LV_RPW86LibxcFunc.GGA_X_MB88LibxcFunc.GGA_X_MPBELibxcFunc.GGA_X_MPW91LibxcFunc.GGA_X_N12LibxcFunc.GGA_X_OL2LibxcFunc.GGA_X_OPTB88_VDWLibxcFunc.GGA_X_OPTPBE_VDWLibxcFunc.GGA_X_OPTXLibxcFunc.GGA_X_PBELibxcFunc.GGA_X_PBEALibxcFunc.GGA_X_PBEFELibxcFunc.GGA_X_PBEINTLibxcFunc.GGA_X_PBEK1_VDWLibxcFunc.GGA_X_PBE_JSJRLibxcFunc.GGA_X_PBE_MOLLibxcFunc.GGA_X_PBE_RLibxcFunc.GGA_X_PBE_SOLLibxcFunc.GGA_X_PBE_TCALibxcFunc.GGA_X_PW86LibxcFunc.GGA_X_PW91LibxcFunc.GGA_X_Q2DLibxcFunc.GGA_X_RGE2LibxcFunc.GGA_X_RPBELibxcFunc.GGA_X_RPW86LibxcFunc.GGA_X_SFATLibxcFunc.GGA_X_SOGGALibxcFunc.GGA_X_SOGGA11LibxcFunc.GGA_X_SSBLibxcFunc.GGA_X_SSB_DLibxcFunc.GGA_X_SSB_SWLibxcFunc.GGA_X_VMT84_GELibxcFunc.GGA_X_VMT84_PBELibxcFunc.GGA_X_VMT_GELibxcFunc.GGA_X_VMT_PBELibxcFunc.GGA_X_WCLibxcFunc.GGA_X_WPBEHLibxcFunc.GGA_X_XPBELibxcFunc.HYB_GGA_XC_B1LYPLibxcFunc.HYB_GGA_XC_B1PW91LibxcFunc.HYB_GGA_XC_B1WCLibxcFunc.HYB_GGA_XC_B3LYPLibxcFunc.HYB_GGA_XC_B3LYP5LibxcFunc.HYB_GGA_XC_B3LYPsLibxcFunc.HYB_GGA_XC_B3P86LibxcFunc.HYB_GGA_XC_B3PW91LibxcFunc.HYB_GGA_XC_B97LibxcFunc.HYB_GGA_XC_B97_1LibxcFunc.HYB_GGA_XC_B97_1pLibxcFunc.HYB_GGA_XC_B97_2LibxcFunc.HYB_GGA_XC_B97_3LibxcFunc.HYB_GGA_XC_B97_KLibxcFunc.HYB_GGA_XC_BHANDHLibxcFunc.HYB_GGA_XC_BHANDHLYPLibxcFunc.HYB_GGA_XC_CAMY_B3LYPLibxcFunc.HYB_GGA_XC_CAMY_BLYPLibxcFunc.HYB_GGA_XC_CAM_B3LYPLibxcFunc.HYB_GGA_XC_CAP0LibxcFunc.HYB_GGA_XC_EDF2LibxcFunc.HYB_GGA_XC_HJS_B88LibxcFunc.HYB_GGA_XC_HJS_B97XLibxcFunc.HYB_GGA_XC_HJS_PBELibxcFunc.HYB_GGA_XC_HJS_PBE_SOLLibxcFunc.HYB_GGA_XC_HPBEINTLibxcFunc.HYB_GGA_XC_HSE03LibxcFunc.HYB_GGA_XC_HSE06LibxcFunc.HYB_GGA_XC_LCY_BLYPLibxcFunc.HYB_GGA_XC_LCY_PBELibxcFunc.HYB_GGA_XC_LC_VV10LibxcFunc.HYB_GGA_XC_LRC_WPBELibxcFunc.HYB_GGA_XC_LRC_WPBEHLibxcFunc.HYB_GGA_XC_MB3LYP_RC04LibxcFunc.HYB_GGA_XC_MPW3LYPLibxcFunc.HYB_GGA_XC_MPW3PWLibxcFunc.HYB_GGA_XC_MPWLYP1MLibxcFunc.HYB_GGA_XC_O3LYPLibxcFunc.HYB_GGA_XC_PBE0_13LibxcFunc.HYB_GGA_XC_PBEHLibxcFunc.HYB_GGA_XC_REVB3LYPLibxcFunc.HYB_GGA_XC_SB98_1aLibxcFunc.HYB_GGA_XC_SB98_1bLibxcFunc.HYB_GGA_XC_SB98_1cLibxcFunc.HYB_GGA_XC_SB98_2aLibxcFunc.HYB_GGA_XC_SB98_2bLibxcFunc.HYB_GGA_XC_SB98_2cLibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYPLibxcFunc.HYB_GGA_XC_WB97LibxcFunc.HYB_GGA_XC_WB97XLibxcFunc.HYB_GGA_XC_WB97X_DLibxcFunc.HYB_GGA_XC_WB97X_VLibxcFunc.HYB_GGA_XC_X3LYPLibxcFunc.HYB_GGA_XC_mPW1KLibxcFunc.HYB_GGA_XC_mPW1PWLibxcFunc.HYB_GGA_X_N12_SXLibxcFunc.HYB_GGA_X_SOGGA11_XLibxcFunc.HYB_MGGA_XC_B86B95LibxcFunc.HYB_MGGA_XC_B88B95LibxcFunc.HYB_MGGA_XC_BB1KLibxcFunc.HYB_MGGA_XC_M05LibxcFunc.HYB_MGGA_XC_M05_2XLibxcFunc.HYB_MGGA_XC_M06LibxcFunc.HYB_MGGA_XC_M06_2XLibxcFunc.HYB_MGGA_XC_M06_HFLibxcFunc.HYB_MGGA_XC_M08_HXLibxcFunc.HYB_MGGA_XC_M08_SOLibxcFunc.HYB_MGGA_XC_M11LibxcFunc.HYB_MGGA_XC_MPW1B95LibxcFunc.HYB_MGGA_XC_MPWB1KLibxcFunc.HYB_MGGA_XC_PW6B95LibxcFunc.HYB_MGGA_XC_PW86B95LibxcFunc.HYB_MGGA_XC_PWB6KLibxcFunc.HYB_MGGA_XC_REVTPSSHLibxcFunc.HYB_MGGA_XC_TPSSHLibxcFunc.HYB_MGGA_XC_WB97M_VLibxcFunc.HYB_MGGA_XC_X1B95LibxcFunc.HYB_MGGA_XC_XB1KLibxcFunc.HYB_MGGA_X_DLDFLibxcFunc.HYB_MGGA_X_MN12_SXLibxcFunc.HYB_MGGA_X_MN15LibxcFunc.HYB_MGGA_X_MS2HLibxcFunc.HYB_MGGA_X_MVSHLibxcFunc.HYB_MGGA_X_SCAN0LibxcFunc.LDA_C_1D_CSCLibxcFunc.LDA_C_1D_LOOSLibxcFunc.LDA_C_2D_AMGBLibxcFunc.LDA_C_2D_PRMLibxcFunc.LDA_C_GLLibxcFunc.LDA_C_GOMBASLibxcFunc.LDA_C_HLLibxcFunc.LDA_C_ML1LibxcFunc.LDA_C_ML2LibxcFunc.LDA_C_OB_PWLibxcFunc.LDA_C_OB_PZLibxcFunc.LDA_C_PWLibxcFunc.LDA_C_PW_MODLibxcFunc.LDA_C_PW_RPALibxcFunc.LDA_C_PZLibxcFunc.LDA_C_PZ_MODLibxcFunc.LDA_C_RC04LibxcFunc.LDA_C_RPALibxcFunc.LDA_C_VWNLibxcFunc.LDA_C_VWN_1LibxcFunc.LDA_C_VWN_2LibxcFunc.LDA_C_VWN_3LibxcFunc.LDA_C_VWN_4LibxcFunc.LDA_C_VWN_RPALibxcFunc.LDA_C_WIGNERLibxcFunc.LDA_C_XALPHALibxcFunc.LDA_C_vBHLibxcFunc.LDA_K_LPLibxcFunc.LDA_K_TFLibxcFunc.LDA_XLibxcFunc.LDA_XC_KSDTLibxcFunc.LDA_XC_TETER93LibxcFunc.LDA_XC_ZLPLibxcFunc.LDA_X_1DLibxcFunc.LDA_X_2DLibxcFunc.MGGA_C_BC95LibxcFunc.MGGA_C_CC06LibxcFunc.MGGA_C_CSLibxcFunc.MGGA_C_DLDFLibxcFunc.MGGA_C_M05LibxcFunc.MGGA_C_M05_2XLibxcFunc.MGGA_C_M06LibxcFunc.MGGA_C_M06_2XLibxcFunc.MGGA_C_M06_HFLibxcFunc.MGGA_C_M06_LLibxcFunc.MGGA_C_M08_HXLibxcFunc.MGGA_C_M08_SOLibxcFunc.MGGA_C_M11LibxcFunc.MGGA_C_M11_LLibxcFunc.MGGA_C_MN12_LLibxcFunc.MGGA_C_MN12_SXLibxcFunc.MGGA_C_MN15LibxcFunc.MGGA_C_MN15_LLibxcFunc.MGGA_C_PKZBLibxcFunc.MGGA_C_REVTPSSLibxcFunc.MGGA_C_SCANLibxcFunc.MGGA_C_TPSSLibxcFunc.MGGA_C_TPSSLOCLibxcFunc.MGGA_C_VSXCLibxcFunc.MGGA_XC_B97M_VLibxcFunc.MGGA_XC_OTPSS_DLibxcFunc.MGGA_XC_TPSSLYP1WLibxcFunc.MGGA_XC_ZLPLibxcFunc.MGGA_X_2D_PRHG07LibxcFunc.MGGA_X_2D_PRHG07_PRP10LibxcFunc.MGGA_X_BJ06LibxcFunc.MGGA_X_BLOCLibxcFunc.MGGA_X_BR89LibxcFunc.MGGA_X_GVT4LibxcFunc.MGGA_X_LTALibxcFunc.MGGA_X_M05LibxcFunc.MGGA_X_M05_2XLibxcFunc.MGGA_X_M06LibxcFunc.MGGA_X_M06_2XLibxcFunc.MGGA_X_M06_HFLibxcFunc.MGGA_X_M06_LLibxcFunc.MGGA_X_M08_HXLibxcFunc.MGGA_X_M08_SOLibxcFunc.MGGA_X_M11LibxcFunc.MGGA_X_M11_LLibxcFunc.MGGA_X_MBEEFLibxcFunc.MGGA_X_MBEEFVDWLibxcFunc.MGGA_X_MK00LibxcFunc.MGGA_X_MK00BLibxcFunc.MGGA_X_MN12_LLibxcFunc.MGGA_X_MN15_LLibxcFunc.MGGA_X_MODTPSSLibxcFunc.MGGA_X_MS0LibxcFunc.MGGA_X_MS1LibxcFunc.MGGA_X_MS2LibxcFunc.MGGA_X_MVSLibxcFunc.MGGA_X_PKZBLibxcFunc.MGGA_X_REVTPSSLibxcFunc.MGGA_X_RPP09LibxcFunc.MGGA_X_SCANLibxcFunc.MGGA_X_TAU_HCTHLibxcFunc.MGGA_X_TB09LibxcFunc.MGGA_X_TPSSLibxcFunc.all_families()LibxcFunc.all_kinds()LibxcFunc.as_dict()LibxcFunc.from_dict()LibxcFunc.info_dictLibxcFunc.is_c_kindLibxcFunc.is_gga_familyLibxcFunc.is_hyb_gga_familyLibxcFunc.is_hyb_mgga_familyLibxcFunc.is_k_kindLibxcFunc.is_lda_familyLibxcFunc.is_mgga_familyLibxcFunc.is_x_kindLibxcFunc.is_xc_kindLibxcFunc.to_json()
- pymatgen.core.molecular_orbitals module
- pymatgen.core.operations module
MagSymmOpSymmOpSymmOp.affine_matrixSymmOp.apply_rotation_only()SymmOp.are_symmetrically_related()SymmOp.are_symmetrically_related_vectors()SymmOp.as_dict()SymmOp.as_xyz_string()SymmOp.from_axis_angle_and_translation()SymmOp.from_dict()SymmOp.from_origin_axis_angle()SymmOp.from_rotation_and_translation()SymmOp.from_xyz_string()SymmOp.inverseSymmOp.inversion()SymmOp.operate()SymmOp.operate_multi()SymmOp.reflection()SymmOp.rotation_matrixSymmOp.rotoreflection()SymmOp.transform_tensor()SymmOp.translation_vector
- pymatgen.core.periodic_table module
DummySpecieDummySpeciesElementElement.ZElement.symbolElement.long_nameElement.atomic_radius_calculatedElement.van_der_waals_radiusElement.mendeleev_noElement.electrical_resistivityElement.velocity_of_soundElement.reflectivityElement.refractive_indexElement.poissons_ratioElement.molar_volumeElement.electronic_structureElement.atomic_orbitalsElement.thermal_conductivityElement.boiling_pointElement.melting_pointElement.critical_temperatureElement.superconduction_temperatureElement.liquid_rangeElement.bulk_modulusElement.youngs_modulusElement.brinell_hardnessElement.rigidity_modulusElement.mineral_hardnessElement.vickers_hardnessElement.density_of_solidElement.coefficient_of_linear_thermal_expansionElement.ground_levelElement.ionization_energiesElement.AcElement.AgElement.AlElement.AmElement.ArElement.AsElement.AtElement.AuElement.BElement.BaElement.BeElement.BhElement.BiElement.BkElement.BrElement.CElement.CaElement.CdElement.CeElement.CfElement.ClElement.CmElement.CnElement.CoElement.CrElement.CsElement.CuElement.DbElement.DsElement.DyElement.ErElement.EsElement.EuElement.FElement.FeElement.FlElement.FmElement.FrElement.GaElement.GdElement.GeElement.HElement.HeElement.HfElement.HgElement.HoElement.HsElement.IElement.InElement.IrElement.KElement.KrElement.LaElement.LiElement.LrElement.LuElement.LvElement.McElement.MdElement.MgElement.MnElement.MoElement.MtElement.NElement.NaElement.NbElement.NdElement.NeElement.NhElement.NiElement.NoElement.NpElement.OElement.OgElement.OsElement.PElement.PaElement.PbElement.PdElement.PmElement.PoElement.PrElement.PtElement.PuElement.RaElement.RbElement.ReElement.RfElement.RgElement.RhElement.RnElement.RuElement.SElement.SbElement.ScElement.SeElement.SgElement.SiElement.SmElement.SnElement.SrElement.TaElement.TbElement.TcElement.TeElement.ThElement.TiElement.TlElement.TmElement.TsElement.UElement.VElement.WElement.XeElement.YElement.YbElement.ZnElement.Zr
ElementBaseElementBase.ZElementBase.symbolElementBase.long_nameElementBase.atomic_radius_calculatedElementBase.van_der_waals_radiusElementBase.mendeleev_noElementBase.electrical_resistivityElementBase.velocity_of_soundElementBase.reflectivityElementBase.refractive_indexElementBase.poissons_ratioElementBase.molar_volumeElementBase.electronic_structureElementBase.atomic_orbitalsElementBase.thermal_conductivityElementBase.boiling_pointElementBase.melting_pointElementBase.critical_temperatureElementBase.superconduction_temperatureElementBase.liquid_rangeElementBase.bulk_modulusElementBase.youngs_modulusElementBase.brinell_hardnessElementBase.rigidity_modulusElementBase.mineral_hardnessElementBase.vickers_hardnessElementBase.density_of_solidElementBase.coefficient_of_linear_thermal_expansionElementBase.ground_levelElementBase.ionization_energiesElementBase.XElementBase.as_dict()ElementBase.atomic_massElementBase.atomic_radiusElementBase.average_anionic_radiusElementBase.average_cationic_radiusElementBase.average_ionic_radiusElementBase.blockElementBase.common_oxidation_statesElementBase.dataElementBase.electron_affinityElementBase.electronic_structureElementBase.from_Z()ElementBase.from_dict()ElementBase.from_name()ElementBase.from_row_and_group()ElementBase.full_electronic_structureElementBase.ground_state_term_symbolElementBase.groupElementBase.icsd_oxidation_statesElementBase.ionic_radiiElementBase.ionization_energyElementBase.is_actinoidElementBase.is_alkaliElementBase.is_alkalineElementBase.is_chalcogenElementBase.is_halogenElementBase.is_lanthanoidElementBase.is_metalElementBase.is_metalloidElementBase.is_noble_gasElementBase.is_post_transition_metalElementBase.is_quadrupolarElementBase.is_rare_earth_metalElementBase.is_transition_metalElementBase.is_valid_symbol()ElementBase.iupac_orderingElementBase.max_oxidation_stateElementBase.metallic_radiusElementBase.min_oxidation_stateElementBase.nmr_quadrupole_momentElementBase.numberElementBase.oxidation_statesElementBase.print_periodic_table()ElementBase.rowElementBase.term_symbolsElementBase.valence
SpecieSpeciesSpecies.oxi_stateSpecies.ionic_radiusSpecies.STRING_MODESpecies.as_dict()Species.elementSpecies.from_dict()Species.from_string()Species.get_crystal_field_spin()Species.get_nmr_quadrupole_moment()Species.get_shannon_radius()Species.ionic_radiusSpecies.oxi_stateSpecies.supported_propertiesSpecies.to_pretty_string()
get_el_sp()
- pymatgen.core.sites module
PeriodicSitePeriodicSite.aPeriodicSite.as_dict()PeriodicSite.bPeriodicSite.cPeriodicSite.coordsPeriodicSite.distance()PeriodicSite.distance_and_image()PeriodicSite.distance_and_image_from_frac_coords()PeriodicSite.frac_coordsPeriodicSite.from_dict()PeriodicSite.is_periodic_image()PeriodicSite.latticePeriodicSite.to_unit_cell()PeriodicSite.xPeriodicSite.yPeriodicSite.z
Site
- pymatgen.core.spectrum module
- pymatgen.core.structure module
IMoleculeIMolecule.as_dict()IMolecule.break_bond()IMolecule.center_of_massIMolecule.chargeIMolecule.from_dict()IMolecule.from_file()IMolecule.from_sites()IMolecule.from_str()IMolecule.get_boxed_structure()IMolecule.get_centered_molecule()IMolecule.get_covalent_bonds()IMolecule.get_distance()IMolecule.get_neighbors()IMolecule.get_neighbors_in_shell()IMolecule.get_sites_in_sphere()IMolecule.nelectronsIMolecule.sitesIMolecule.spin_multiplicityIMolecule.to()
IStructureIStructure.as_dataframe()IStructure.as_dict()IStructure.chargeIStructure.copy()IStructure.densityIStructure.distance_matrixIStructure.frac_coordsIStructure.from_dict()IStructure.from_file()IStructure.from_magnetic_spacegroup()IStructure.from_sites()IStructure.from_spacegroup()IStructure.from_str()IStructure.get_all_neighbors()IStructure.get_all_neighbors_old()IStructure.get_all_neighbors_py()IStructure.get_distance()IStructure.get_miller_index_from_site_indexes()IStructure.get_neighbor_list()IStructure.get_neighbors()IStructure.get_neighbors_in_shell()IStructure.get_neighbors_old()IStructure.get_orderings()IStructure.get_primitive_structure()IStructure.get_reduced_structure()IStructure.get_sites_in_sphere()IStructure.get_sorted_structure()IStructure.get_space_group_info()IStructure.get_symmetric_neighbor_list()IStructure.interpolate()IStructure.is_3d_periodicIStructure.latticeIStructure.matches()IStructure.pbcIStructure.sitesIStructure.to()IStructure.volume
MoleculeNeighborPeriodicNeighborSiteCollectionSiteCollection.DISTANCE_TOLERANCESiteCollection.add_oxidation_state_by_element()SiteCollection.add_oxidation_state_by_guess()SiteCollection.add_oxidation_state_by_site()SiteCollection.add_site_property()SiteCollection.add_spin_by_element()SiteCollection.add_spin_by_site()SiteCollection.atomic_numbersSiteCollection.cart_coordsSiteCollection.chargeSiteCollection.compositionSiteCollection.distance_matrixSiteCollection.extract_cluster()SiteCollection.formulaSiteCollection.from_file()SiteCollection.from_str()SiteCollection.get_angle()SiteCollection.get_dihedral()SiteCollection.get_distance()SiteCollection.group_by_types()SiteCollection.indices_from_symbol()SiteCollection.is_orderedSiteCollection.is_valid()SiteCollection.ntypespSiteCollection.num_sitesSiteCollection.remove_oxidation_states()SiteCollection.remove_site_property()SiteCollection.remove_spin()SiteCollection.replace_species()SiteCollection.site_propertiesSiteCollection.sitesSiteCollection.speciesSiteCollection.species_and_occuSiteCollection.symbol_setSiteCollection.to()SiteCollection.types_of_specieSiteCollection.types_of_species
StructureStructure.append()Structure.apply_operation()Structure.apply_strain()Structure.from_prototype()Structure.insert()Structure.latticeStructure.make_supercell()Structure.merge_sites()Structure.perturb()Structure.relax()Structure.remove_sites()Structure.remove_species()Structure.replace()Structure.rotate_sites()Structure.scale_lattice()Structure.set_charge()Structure.sort()Structure.substitute()Structure.translate_sites()
StructureError
- pymatgen.core.surface module
ReconstructionGeneratorSlabSlab.miller_indexSlab.scale_factorSlab.shiftSlab.add_adsorbate_atom()Slab.as_dict()Slab.center_of_massSlab.copy()Slab.dipoleSlab.from_dict()Slab.get_orthogonal_c_slab()Slab.get_sorted_structure()Slab.get_surface_sites()Slab.get_symmetric_site()Slab.get_tasker2_slabs()Slab.is_polar()Slab.is_symmetric()Slab.normalSlab.surface_areaSlab.symmetrically_add_atom()Slab.symmetrically_remove_atoms()
SlabGeneratorSlabGenerator.oriented_unit_cellSlabGenerator.parentSlabGenerator.lll_reduceSlabGenerator.center_slabSlabGenerator.slab_scale_factorSlabGenerator.miller_indexSlabGenerator.min_slab_sizeSlabGenerator.min_vac_sizeSlabGenerator.get_slab()SlabGenerator.get_slabs()SlabGenerator.move_to_other_side()SlabGenerator.nonstoichiometric_symmetrized_slab()SlabGenerator.repair_broken_bonds()
center_slab()generate_all_slabs()get_d()get_slab_regions()get_symmetrically_distinct_miller_indices()get_symmetrically_equivalent_miller_indices()hkl_transformation()is_already_analyzed()miller_index_from_sites()
- pymatgen.core.tensors module
SquareTensorTensorTensor.as_dict()Tensor.average_over_unit_sphere()Tensor.convert_to_ieee()Tensor.einsum_sequence()Tensor.fit_to_structure()Tensor.from_dict()Tensor.from_values_indices()Tensor.from_voigt()Tensor.get_grouped_indices()Tensor.get_ieee_rotation()Tensor.get_symbol_dict()Tensor.get_voigt_dict()Tensor.is_fit_to_structure()Tensor.is_symmetric()Tensor.is_voigt_symmetric()Tensor.populate()Tensor.project()Tensor.rotate()Tensor.round()Tensor.structure_transform()Tensor.symbolTensor.symmetrizedTensor.transform()Tensor.voigtTensor.voigt_symmetrizedTensor.zeroed()
TensorCollectionTensorCollection.as_dict()TensorCollection.convert_to_ieee()TensorCollection.fit_to_structure()TensorCollection.from_dict()TensorCollection.from_voigt()TensorCollection.is_fit_to_structure()TensorCollection.is_symmetric()TensorCollection.is_voigt_symmetric()TensorCollection.ranksTensorCollection.rotate()TensorCollection.round()TensorCollection.symmetrizedTensorCollection.transform()TensorCollection.voigtTensorCollection.voigt_symmetrizedTensorCollection.zeroed()
TensorMappingget_uvec()symmetry_reduce()
- pymatgen.core.trajectory module
- pymatgen.core.units module
- pymatgen.core.xcfunc module
Module contents
This package contains core modules and classes for representing structures and operations on them.