pymatgen.core package
Subpackages
Submodules
- pymatgen.core.bonds module
- pymatgen.core.composition module
ChemicalPotential
Composition
Composition.add_charges_from_oxi_state_guesses()
Composition.almost_equals()
Composition.alphabetical_formula
Composition.amount_tolerance
Composition.anonymized_formula
Composition.as_dict()
Composition.average_electroneg
Composition.chemical_system
Composition.contains_element_type()
Composition.copy()
Composition.element_composition
Composition.elements
Composition.formula
Composition.fractional_composition
Composition.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_formula
Composition.is_element
Composition.iupac_formula
Composition.num_atoms
Composition.oxi_prob
Composition.oxi_state_guesses()
Composition.ranked_compositions_from_indeterminate_formula()
Composition.reduced_composition
Composition.reduced_formula
Composition.remove_charges()
Composition.replace()
Composition.special_formulas
Composition.to_data_dict
Composition.to_pretty_string()
Composition.to_reduced_dict
Composition.to_weight_dict
Composition.total_electrons
Composition.valid
Composition.weight
CompositionError
reduce_formula()
- pymatgen.core.interface module
Interface
Interface.as_dict()
Interface.copy()
Interface.film
Interface.film_indices
Interface.film_layers
Interface.film_sites
Interface.film_termination
Interface.from_dict()
Interface.from_slabs()
Interface.gap
Interface.get_shifts_based_on_adsorbate_sites()
Interface.get_sorted_structure()
Interface.in_plane_offset
Interface.substrate
Interface.substrate_indices
Interface.substrate_layers
Interface.substrate_sites
Interface.substrate_termination
Interface.vacuum_over_film
count_layers()
label_termination()
- pymatgen.core.ion module
- pymatgen.core.lattice module
Lattice
Lattice.a
Lattice.abc
Lattice.alpha
Lattice.angles
Lattice.as_dict()
Lattice.b
Lattice.beta
Lattice.c
Lattice.copy()
Lattice.cubic()
Lattice.d_hkl()
Lattice.dot()
Lattice.find_all_mappings()
Lattice.find_mapping()
Lattice.from_dict()
Lattice.from_parameters()
Lattice.gamma
Lattice.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_matrix
Lattice.is_3d_periodic
Lattice.is_hexagonal()
Lattice.is_orthogonal
Lattice.lengths
Lattice.lll_inverse
Lattice.lll_mapping
Lattice.lll_matrix
Lattice.matrix
Lattice.metric_tensor
Lattice.monoclinic()
Lattice.norm()
Lattice.orthorhombic()
Lattice.parameters
Lattice.pbc
Lattice.reciprocal_lattice
Lattice.reciprocal_lattice_crystallographic
Lattice.rhombohedral()
Lattice.scale()
Lattice.selling_dist()
Lattice.selling_vector
Lattice.tetragonal()
Lattice.volume
find_neighbors()
get_integer_index()
get_points_in_spheres()
- pymatgen.core.libxcfunc module
LibxcFunc
LibxcFunc.GGA_C_AM05
LibxcFunc.GGA_C_APBE
LibxcFunc.GGA_C_BGCP
LibxcFunc.GGA_C_FT97
LibxcFunc.GGA_C_GAM
LibxcFunc.GGA_C_HCTH_A
LibxcFunc.GGA_C_LM
LibxcFunc.GGA_C_LYP
LibxcFunc.GGA_C_N12
LibxcFunc.GGA_C_N12_SX
LibxcFunc.GGA_C_OPTC
LibxcFunc.GGA_C_OP_B88
LibxcFunc.GGA_C_OP_G96
LibxcFunc.GGA_C_OP_PBE
LibxcFunc.GGA_C_OP_PW91
LibxcFunc.GGA_C_OP_XALPHA
LibxcFunc.GGA_C_P86
LibxcFunc.GGA_C_PBE
LibxcFunc.GGA_C_PBEFE
LibxcFunc.GGA_C_PBEINT
LibxcFunc.GGA_C_PBELOC
LibxcFunc.GGA_C_PBE_JRGX
LibxcFunc.GGA_C_PBE_SOL
LibxcFunc.GGA_C_PW91
LibxcFunc.GGA_C_Q2D
LibxcFunc.GGA_C_REGTPSS
LibxcFunc.GGA_C_REVTCA
LibxcFunc.GGA_C_RGE2
LibxcFunc.GGA_C_SOGGA11
LibxcFunc.GGA_C_SOGGA11_X
LibxcFunc.GGA_C_SPBE
LibxcFunc.GGA_C_TCA
LibxcFunc.GGA_C_WI
LibxcFunc.GGA_C_WI0
LibxcFunc.GGA_C_WL
LibxcFunc.GGA_C_XPBE
LibxcFunc.GGA_C_ZPBEINT
LibxcFunc.GGA_C_ZPBESOL
LibxcFunc.GGA_K_ABSP1
LibxcFunc.GGA_K_ABSP2
LibxcFunc.GGA_K_APBE
LibxcFunc.GGA_K_APBEINT
LibxcFunc.GGA_K_BALTIN
LibxcFunc.GGA_K_DK
LibxcFunc.GGA_K_ERNZERHOF
LibxcFunc.GGA_K_FR_B88
LibxcFunc.GGA_K_FR_PW86
LibxcFunc.GGA_K_GE2
LibxcFunc.GGA_K_GOLDEN
LibxcFunc.GGA_K_GP85
LibxcFunc.GGA_K_GR
LibxcFunc.GGA_K_LC94
LibxcFunc.GGA_K_LIEB
LibxcFunc.GGA_K_LLP
LibxcFunc.GGA_K_LUDENA
LibxcFunc.GGA_K_MEYER
LibxcFunc.GGA_K_OL1
LibxcFunc.GGA_K_OL2
LibxcFunc.GGA_K_PEARSON
LibxcFunc.GGA_K_PERDEW
LibxcFunc.GGA_K_REVAPBE
LibxcFunc.GGA_K_REVAPBEINT
LibxcFunc.GGA_K_TFVW
LibxcFunc.GGA_K_THAKKAR
LibxcFunc.GGA_K_TW1
LibxcFunc.GGA_K_TW2
LibxcFunc.GGA_K_TW3
LibxcFunc.GGA_K_TW4
LibxcFunc.GGA_K_VJKS
LibxcFunc.GGA_K_VSK
LibxcFunc.GGA_K_VW
LibxcFunc.GGA_K_YT65
LibxcFunc.GGA_XC_B97_D
LibxcFunc.GGA_XC_B97_GGA1
LibxcFunc.GGA_XC_EDF1
LibxcFunc.GGA_XC_HCTH_120
LibxcFunc.GGA_XC_HCTH_147
LibxcFunc.GGA_XC_HCTH_407
LibxcFunc.GGA_XC_HCTH_407P
LibxcFunc.GGA_XC_HCTH_93
LibxcFunc.GGA_XC_HCTH_P14
LibxcFunc.GGA_XC_HCTH_P76
LibxcFunc.GGA_XC_KT2
LibxcFunc.GGA_XC_MOHLYP
LibxcFunc.GGA_XC_MOHLYP2
LibxcFunc.GGA_XC_MPWLYP1W
LibxcFunc.GGA_XC_OBLYP_D
LibxcFunc.GGA_XC_OPBE_D
LibxcFunc.GGA_XC_OPWLYP_D
LibxcFunc.GGA_XC_PBE1W
LibxcFunc.GGA_XC_PBELYP1W
LibxcFunc.GGA_XC_TH1
LibxcFunc.GGA_XC_TH2
LibxcFunc.GGA_XC_TH3
LibxcFunc.GGA_XC_TH4
LibxcFunc.GGA_XC_TH_FC
LibxcFunc.GGA_XC_TH_FCFO
LibxcFunc.GGA_XC_TH_FCO
LibxcFunc.GGA_XC_TH_FL
LibxcFunc.GGA_XC_VV10
LibxcFunc.GGA_XC_XLYP
LibxcFunc.GGA_X_2D_B86
LibxcFunc.GGA_X_2D_B86_MGC
LibxcFunc.GGA_X_2D_B88
LibxcFunc.GGA_X_2D_PBE
LibxcFunc.GGA_X_AIRY
LibxcFunc.GGA_X_AK13
LibxcFunc.GGA_X_AM05
LibxcFunc.GGA_X_APBE
LibxcFunc.GGA_X_B86
LibxcFunc.GGA_X_B86_MGC
LibxcFunc.GGA_X_B86_R
LibxcFunc.GGA_X_B88
LibxcFunc.GGA_X_BAYESIAN
LibxcFunc.GGA_X_BGCP
LibxcFunc.GGA_X_BPCCAC
LibxcFunc.GGA_X_C09X
LibxcFunc.GGA_X_CAP
LibxcFunc.GGA_X_DK87_R1
LibxcFunc.GGA_X_DK87_R2
LibxcFunc.GGA_X_EV93
LibxcFunc.GGA_X_FT97_A
LibxcFunc.GGA_X_FT97_B
LibxcFunc.GGA_X_G96
LibxcFunc.GGA_X_GAM
LibxcFunc.GGA_X_HCTH_A
LibxcFunc.GGA_X_HERMAN
LibxcFunc.GGA_X_HJS_B88
LibxcFunc.GGA_X_HJS_B88_V2
LibxcFunc.GGA_X_HJS_B97X
LibxcFunc.GGA_X_HJS_PBE
LibxcFunc.GGA_X_HJS_PBE_SOL
LibxcFunc.GGA_X_HTBS
LibxcFunc.GGA_X_ITYH
LibxcFunc.GGA_X_KT1
LibxcFunc.GGA_X_LAG
LibxcFunc.GGA_X_LAMBDA_CH_N
LibxcFunc.GGA_X_LAMBDA_LO_N
LibxcFunc.GGA_X_LAMBDA_OC2_N
LibxcFunc.GGA_X_LB
LibxcFunc.GGA_X_LBM
LibxcFunc.GGA_X_LG93
LibxcFunc.GGA_X_LV_RPW86
LibxcFunc.GGA_X_MB88
LibxcFunc.GGA_X_MPBE
LibxcFunc.GGA_X_MPW91
LibxcFunc.GGA_X_N12
LibxcFunc.GGA_X_OL2
LibxcFunc.GGA_X_OPTB88_VDW
LibxcFunc.GGA_X_OPTPBE_VDW
LibxcFunc.GGA_X_OPTX
LibxcFunc.GGA_X_PBE
LibxcFunc.GGA_X_PBEA
LibxcFunc.GGA_X_PBEFE
LibxcFunc.GGA_X_PBEINT
LibxcFunc.GGA_X_PBEK1_VDW
LibxcFunc.GGA_X_PBE_JSJR
LibxcFunc.GGA_X_PBE_MOL
LibxcFunc.GGA_X_PBE_R
LibxcFunc.GGA_X_PBE_SOL
LibxcFunc.GGA_X_PBE_TCA
LibxcFunc.GGA_X_PW86
LibxcFunc.GGA_X_PW91
LibxcFunc.GGA_X_Q2D
LibxcFunc.GGA_X_RGE2
LibxcFunc.GGA_X_RPBE
LibxcFunc.GGA_X_RPW86
LibxcFunc.GGA_X_SFAT
LibxcFunc.GGA_X_SOGGA
LibxcFunc.GGA_X_SOGGA11
LibxcFunc.GGA_X_SSB
LibxcFunc.GGA_X_SSB_D
LibxcFunc.GGA_X_SSB_SW
LibxcFunc.GGA_X_VMT84_GE
LibxcFunc.GGA_X_VMT84_PBE
LibxcFunc.GGA_X_VMT_GE
LibxcFunc.GGA_X_VMT_PBE
LibxcFunc.GGA_X_WC
LibxcFunc.GGA_X_WPBEH
LibxcFunc.GGA_X_XPBE
LibxcFunc.HYB_GGA_XC_B1LYP
LibxcFunc.HYB_GGA_XC_B1PW91
LibxcFunc.HYB_GGA_XC_B1WC
LibxcFunc.HYB_GGA_XC_B3LYP
LibxcFunc.HYB_GGA_XC_B3LYP5
LibxcFunc.HYB_GGA_XC_B3LYPs
LibxcFunc.HYB_GGA_XC_B3P86
LibxcFunc.HYB_GGA_XC_B3PW91
LibxcFunc.HYB_GGA_XC_B97
LibxcFunc.HYB_GGA_XC_B97_1
LibxcFunc.HYB_GGA_XC_B97_1p
LibxcFunc.HYB_GGA_XC_B97_2
LibxcFunc.HYB_GGA_XC_B97_3
LibxcFunc.HYB_GGA_XC_B97_K
LibxcFunc.HYB_GGA_XC_BHANDH
LibxcFunc.HYB_GGA_XC_BHANDHLYP
LibxcFunc.HYB_GGA_XC_CAMY_B3LYP
LibxcFunc.HYB_GGA_XC_CAMY_BLYP
LibxcFunc.HYB_GGA_XC_CAM_B3LYP
LibxcFunc.HYB_GGA_XC_CAP0
LibxcFunc.HYB_GGA_XC_EDF2
LibxcFunc.HYB_GGA_XC_HJS_B88
LibxcFunc.HYB_GGA_XC_HJS_B97X
LibxcFunc.HYB_GGA_XC_HJS_PBE
LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL
LibxcFunc.HYB_GGA_XC_HPBEINT
LibxcFunc.HYB_GGA_XC_HSE03
LibxcFunc.HYB_GGA_XC_HSE06
LibxcFunc.HYB_GGA_XC_LCY_BLYP
LibxcFunc.HYB_GGA_XC_LCY_PBE
LibxcFunc.HYB_GGA_XC_LC_VV10
LibxcFunc.HYB_GGA_XC_LRC_WPBE
LibxcFunc.HYB_GGA_XC_LRC_WPBEH
LibxcFunc.HYB_GGA_XC_MB3LYP_RC04
LibxcFunc.HYB_GGA_XC_MPW3LYP
LibxcFunc.HYB_GGA_XC_MPW3PW
LibxcFunc.HYB_GGA_XC_MPWLYP1M
LibxcFunc.HYB_GGA_XC_O3LYP
LibxcFunc.HYB_GGA_XC_PBE0_13
LibxcFunc.HYB_GGA_XC_PBEH
LibxcFunc.HYB_GGA_XC_REVB3LYP
LibxcFunc.HYB_GGA_XC_SB98_1a
LibxcFunc.HYB_GGA_XC_SB98_1b
LibxcFunc.HYB_GGA_XC_SB98_1c
LibxcFunc.HYB_GGA_XC_SB98_2a
LibxcFunc.HYB_GGA_XC_SB98_2b
LibxcFunc.HYB_GGA_XC_SB98_2c
LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP
LibxcFunc.HYB_GGA_XC_WB97
LibxcFunc.HYB_GGA_XC_WB97X
LibxcFunc.HYB_GGA_XC_WB97X_D
LibxcFunc.HYB_GGA_XC_WB97X_V
LibxcFunc.HYB_GGA_XC_X3LYP
LibxcFunc.HYB_GGA_XC_mPW1K
LibxcFunc.HYB_GGA_XC_mPW1PW
LibxcFunc.HYB_GGA_X_N12_SX
LibxcFunc.HYB_GGA_X_SOGGA11_X
LibxcFunc.HYB_MGGA_XC_B86B95
LibxcFunc.HYB_MGGA_XC_B88B95
LibxcFunc.HYB_MGGA_XC_BB1K
LibxcFunc.HYB_MGGA_XC_M05
LibxcFunc.HYB_MGGA_XC_M05_2X
LibxcFunc.HYB_MGGA_XC_M06
LibxcFunc.HYB_MGGA_XC_M06_2X
LibxcFunc.HYB_MGGA_XC_M06_HF
LibxcFunc.HYB_MGGA_XC_M08_HX
LibxcFunc.HYB_MGGA_XC_M08_SO
LibxcFunc.HYB_MGGA_XC_M11
LibxcFunc.HYB_MGGA_XC_MPW1B95
LibxcFunc.HYB_MGGA_XC_MPWB1K
LibxcFunc.HYB_MGGA_XC_PW6B95
LibxcFunc.HYB_MGGA_XC_PW86B95
LibxcFunc.HYB_MGGA_XC_PWB6K
LibxcFunc.HYB_MGGA_XC_REVTPSSH
LibxcFunc.HYB_MGGA_XC_TPSSH
LibxcFunc.HYB_MGGA_XC_WB97M_V
LibxcFunc.HYB_MGGA_XC_X1B95
LibxcFunc.HYB_MGGA_XC_XB1K
LibxcFunc.HYB_MGGA_X_DLDF
LibxcFunc.HYB_MGGA_X_MN12_SX
LibxcFunc.HYB_MGGA_X_MN15
LibxcFunc.HYB_MGGA_X_MS2H
LibxcFunc.HYB_MGGA_X_MVSH
LibxcFunc.HYB_MGGA_X_SCAN0
LibxcFunc.LDA_C_1D_CSC
LibxcFunc.LDA_C_1D_LOOS
LibxcFunc.LDA_C_2D_AMGB
LibxcFunc.LDA_C_2D_PRM
LibxcFunc.LDA_C_GL
LibxcFunc.LDA_C_GOMBAS
LibxcFunc.LDA_C_HL
LibxcFunc.LDA_C_ML1
LibxcFunc.LDA_C_ML2
LibxcFunc.LDA_C_OB_PW
LibxcFunc.LDA_C_OB_PZ
LibxcFunc.LDA_C_PW
LibxcFunc.LDA_C_PW_MOD
LibxcFunc.LDA_C_PW_RPA
LibxcFunc.LDA_C_PZ
LibxcFunc.LDA_C_PZ_MOD
LibxcFunc.LDA_C_RC04
LibxcFunc.LDA_C_RPA
LibxcFunc.LDA_C_VWN
LibxcFunc.LDA_C_VWN_1
LibxcFunc.LDA_C_VWN_2
LibxcFunc.LDA_C_VWN_3
LibxcFunc.LDA_C_VWN_4
LibxcFunc.LDA_C_VWN_RPA
LibxcFunc.LDA_C_WIGNER
LibxcFunc.LDA_C_XALPHA
LibxcFunc.LDA_C_vBH
LibxcFunc.LDA_K_LP
LibxcFunc.LDA_K_TF
LibxcFunc.LDA_X
LibxcFunc.LDA_XC_KSDT
LibxcFunc.LDA_XC_TETER93
LibxcFunc.LDA_XC_ZLP
LibxcFunc.LDA_X_1D
LibxcFunc.LDA_X_2D
LibxcFunc.MGGA_C_BC95
LibxcFunc.MGGA_C_CC06
LibxcFunc.MGGA_C_CS
LibxcFunc.MGGA_C_DLDF
LibxcFunc.MGGA_C_M05
LibxcFunc.MGGA_C_M05_2X
LibxcFunc.MGGA_C_M06
LibxcFunc.MGGA_C_M06_2X
LibxcFunc.MGGA_C_M06_HF
LibxcFunc.MGGA_C_M06_L
LibxcFunc.MGGA_C_M08_HX
LibxcFunc.MGGA_C_M08_SO
LibxcFunc.MGGA_C_M11
LibxcFunc.MGGA_C_M11_L
LibxcFunc.MGGA_C_MN12_L
LibxcFunc.MGGA_C_MN12_SX
LibxcFunc.MGGA_C_MN15
LibxcFunc.MGGA_C_MN15_L
LibxcFunc.MGGA_C_PKZB
LibxcFunc.MGGA_C_REVTPSS
LibxcFunc.MGGA_C_SCAN
LibxcFunc.MGGA_C_TPSS
LibxcFunc.MGGA_C_TPSSLOC
LibxcFunc.MGGA_C_VSXC
LibxcFunc.MGGA_XC_B97M_V
LibxcFunc.MGGA_XC_OTPSS_D
LibxcFunc.MGGA_XC_TPSSLYP1W
LibxcFunc.MGGA_XC_ZLP
LibxcFunc.MGGA_X_2D_PRHG07
LibxcFunc.MGGA_X_2D_PRHG07_PRP10
LibxcFunc.MGGA_X_BJ06
LibxcFunc.MGGA_X_BLOC
LibxcFunc.MGGA_X_BR89
LibxcFunc.MGGA_X_GVT4
LibxcFunc.MGGA_X_LTA
LibxcFunc.MGGA_X_M05
LibxcFunc.MGGA_X_M05_2X
LibxcFunc.MGGA_X_M06
LibxcFunc.MGGA_X_M06_2X
LibxcFunc.MGGA_X_M06_HF
LibxcFunc.MGGA_X_M06_L
LibxcFunc.MGGA_X_M08_HX
LibxcFunc.MGGA_X_M08_SO
LibxcFunc.MGGA_X_M11
LibxcFunc.MGGA_X_M11_L
LibxcFunc.MGGA_X_MBEEF
LibxcFunc.MGGA_X_MBEEFVDW
LibxcFunc.MGGA_X_MK00
LibxcFunc.MGGA_X_MK00B
LibxcFunc.MGGA_X_MN12_L
LibxcFunc.MGGA_X_MN15_L
LibxcFunc.MGGA_X_MODTPSS
LibxcFunc.MGGA_X_MS0
LibxcFunc.MGGA_X_MS1
LibxcFunc.MGGA_X_MS2
LibxcFunc.MGGA_X_MVS
LibxcFunc.MGGA_X_PKZB
LibxcFunc.MGGA_X_REVTPSS
LibxcFunc.MGGA_X_RPP09
LibxcFunc.MGGA_X_SCAN
LibxcFunc.MGGA_X_TAU_HCTH
LibxcFunc.MGGA_X_TB09
LibxcFunc.MGGA_X_TPSS
LibxcFunc.all_families()
LibxcFunc.all_kinds()
LibxcFunc.as_dict()
LibxcFunc.from_dict()
LibxcFunc.info_dict
LibxcFunc.is_c_kind
LibxcFunc.is_gga_family
LibxcFunc.is_hyb_gga_family
LibxcFunc.is_hyb_mgga_family
LibxcFunc.is_k_kind
LibxcFunc.is_lda_family
LibxcFunc.is_mgga_family
LibxcFunc.is_x_kind
LibxcFunc.is_xc_kind
LibxcFunc.to_json()
- pymatgen.core.molecular_orbitals module
- pymatgen.core.operations module
MagSymmOp
SymmOp
SymmOp.affine_matrix
SymmOp.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.inverse
SymmOp.inversion()
SymmOp.operate()
SymmOp.operate_multi()
SymmOp.reflection()
SymmOp.rotation_matrix
SymmOp.rotoreflection()
SymmOp.transform_tensor()
SymmOp.translation_vector
- pymatgen.core.periodic_table module
DummySpecie
DummySpecies
Element
Element.Z
Element.symbol
Element.long_name
Element.atomic_radius_calculated
Element.van_der_waals_radius
Element.mendeleev_no
Element.electrical_resistivity
Element.velocity_of_sound
Element.reflectivity
Element.refractive_index
Element.poissons_ratio
Element.molar_volume
Element.electronic_structure
Element.atomic_orbitals
Element.thermal_conductivity
Element.boiling_point
Element.melting_point
Element.critical_temperature
Element.superconduction_temperature
Element.liquid_range
Element.bulk_modulus
Element.youngs_modulus
Element.brinell_hardness
Element.rigidity_modulus
Element.mineral_hardness
Element.vickers_hardness
Element.density_of_solid
Element.coefficient_of_linear_thermal_expansion
Element.ground_level
Element.ionization_energies
Element.Ac
Element.Ag
Element.Al
Element.Am
Element.Ar
Element.As
Element.At
Element.Au
Element.B
Element.Ba
Element.Be
Element.Bh
Element.Bi
Element.Bk
Element.Br
Element.C
Element.Ca
Element.Cd
Element.Ce
Element.Cf
Element.Cl
Element.Cm
Element.Cn
Element.Co
Element.Cr
Element.Cs
Element.Cu
Element.Db
Element.Ds
Element.Dy
Element.Er
Element.Es
Element.Eu
Element.F
Element.Fe
Element.Fl
Element.Fm
Element.Fr
Element.Ga
Element.Gd
Element.Ge
Element.H
Element.He
Element.Hf
Element.Hg
Element.Ho
Element.Hs
Element.I
Element.In
Element.Ir
Element.K
Element.Kr
Element.La
Element.Li
Element.Lr
Element.Lu
Element.Lv
Element.Mc
Element.Md
Element.Mg
Element.Mn
Element.Mo
Element.Mt
Element.N
Element.Na
Element.Nb
Element.Nd
Element.Ne
Element.Nh
Element.Ni
Element.No
Element.Np
Element.O
Element.Og
Element.Os
Element.P
Element.Pa
Element.Pb
Element.Pd
Element.Pm
Element.Po
Element.Pr
Element.Pt
Element.Pu
Element.Ra
Element.Rb
Element.Re
Element.Rf
Element.Rg
Element.Rh
Element.Rn
Element.Ru
Element.S
Element.Sb
Element.Sc
Element.Se
Element.Sg
Element.Si
Element.Sm
Element.Sn
Element.Sr
Element.Ta
Element.Tb
Element.Tc
Element.Te
Element.Th
Element.Ti
Element.Tl
Element.Tm
Element.Ts
Element.U
Element.V
Element.W
Element.Xe
Element.Y
Element.Yb
Element.Zn
Element.Zr
ElementBase
ElementBase.Z
ElementBase.symbol
ElementBase.long_name
ElementBase.atomic_radius_calculated
ElementBase.van_der_waals_radius
ElementBase.mendeleev_no
ElementBase.electrical_resistivity
ElementBase.velocity_of_sound
ElementBase.reflectivity
ElementBase.refractive_index
ElementBase.poissons_ratio
ElementBase.molar_volume
ElementBase.electronic_structure
ElementBase.atomic_orbitals
ElementBase.thermal_conductivity
ElementBase.boiling_point
ElementBase.melting_point
ElementBase.critical_temperature
ElementBase.superconduction_temperature
ElementBase.liquid_range
ElementBase.bulk_modulus
ElementBase.youngs_modulus
ElementBase.brinell_hardness
ElementBase.rigidity_modulus
ElementBase.mineral_hardness
ElementBase.vickers_hardness
ElementBase.density_of_solid
ElementBase.coefficient_of_linear_thermal_expansion
ElementBase.ground_level
ElementBase.ionization_energies
ElementBase.X
ElementBase.as_dict()
ElementBase.atomic_mass
ElementBase.atomic_radius
ElementBase.average_anionic_radius
ElementBase.average_cationic_radius
ElementBase.average_ionic_radius
ElementBase.block
ElementBase.common_oxidation_states
ElementBase.data
ElementBase.electron_affinity
ElementBase.electronic_structure
ElementBase.from_Z()
ElementBase.from_dict()
ElementBase.from_name()
ElementBase.from_row_and_group()
ElementBase.full_electronic_structure
ElementBase.ground_state_term_symbol
ElementBase.group
ElementBase.icsd_oxidation_states
ElementBase.ionic_radii
ElementBase.ionization_energy
ElementBase.is_actinoid
ElementBase.is_alkali
ElementBase.is_alkaline
ElementBase.is_chalcogen
ElementBase.is_halogen
ElementBase.is_lanthanoid
ElementBase.is_metal
ElementBase.is_metalloid
ElementBase.is_noble_gas
ElementBase.is_post_transition_metal
ElementBase.is_quadrupolar
ElementBase.is_rare_earth_metal
ElementBase.is_transition_metal
ElementBase.is_valid_symbol()
ElementBase.iupac_ordering
ElementBase.max_oxidation_state
ElementBase.metallic_radius
ElementBase.min_oxidation_state
ElementBase.nmr_quadrupole_moment
ElementBase.number
ElementBase.oxidation_states
ElementBase.print_periodic_table()
ElementBase.row
ElementBase.term_symbols
ElementBase.valence
Specie
Species
Species.oxi_state
Species.ionic_radius
Species.STRING_MODE
Species.as_dict()
Species.element
Species.from_dict()
Species.from_string()
Species.get_crystal_field_spin()
Species.get_nmr_quadrupole_moment()
Species.get_shannon_radius()
Species.ionic_radius
Species.oxi_state
Species.supported_properties
Species.to_pretty_string()
get_el_sp()
- pymatgen.core.sites module
PeriodicSite
PeriodicSite.a
PeriodicSite.as_dict()
PeriodicSite.b
PeriodicSite.c
PeriodicSite.coords
PeriodicSite.distance()
PeriodicSite.distance_and_image()
PeriodicSite.distance_and_image_from_frac_coords()
PeriodicSite.frac_coords
PeriodicSite.from_dict()
PeriodicSite.is_periodic_image()
PeriodicSite.lattice
PeriodicSite.to_unit_cell()
PeriodicSite.x
PeriodicSite.y
PeriodicSite.z
Site
- pymatgen.core.spectrum module
- pymatgen.core.structure module
IMolecule
IMolecule.as_dict()
IMolecule.break_bond()
IMolecule.center_of_mass
IMolecule.charge
IMolecule.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.nelectrons
IMolecule.sites
IMolecule.spin_multiplicity
IMolecule.to()
IStructure
IStructure.as_dataframe()
IStructure.as_dict()
IStructure.charge
IStructure.copy()
IStructure.density
IStructure.distance_matrix
IStructure.frac_coords
IStructure.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_periodic
IStructure.lattice
IStructure.matches()
IStructure.pbc
IStructure.sites
IStructure.to()
IStructure.unset_charge()
IStructure.volume
Molecule
Neighbor
PeriodicNeighbor
SiteCollection
SiteCollection.DISTANCE_TOLERANCE
SiteCollection.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_numbers
SiteCollection.cart_coords
SiteCollection.charge
SiteCollection.composition
SiteCollection.distance_matrix
SiteCollection.extract_cluster()
SiteCollection.formula
SiteCollection.from_file()
SiteCollection.from_str()
SiteCollection.get_angle()
SiteCollection.get_dihedral()
SiteCollection.get_distance()
SiteCollection.group_by_types()
SiteCollection.indices_from_symbol()
SiteCollection.is_ordered
SiteCollection.is_valid()
SiteCollection.ntypesp
SiteCollection.num_sites
SiteCollection.remove_oxidation_states()
SiteCollection.remove_site_property()
SiteCollection.remove_spin()
SiteCollection.replace_species()
SiteCollection.site_properties
SiteCollection.sites
SiteCollection.species
SiteCollection.species_and_occu
SiteCollection.symbol_set
SiteCollection.to()
SiteCollection.types_of_specie
SiteCollection.types_of_species
Structure
Structure.append()
Structure.apply_operation()
Structure.apply_strain()
Structure.from_prototype()
Structure.insert()
Structure.lattice
Structure.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
ReconstructionGenerator
Slab
Slab.miller_index
Slab.scale_factor
Slab.shift
Slab.add_adsorbate_atom()
Slab.as_dict()
Slab.center_of_mass
Slab.copy()
Slab.dipole
Slab.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.normal
Slab.surface_area
Slab.symmetrically_add_atom()
Slab.symmetrically_remove_atoms()
SlabGenerator
SlabGenerator.oriented_unit_cell
SlabGenerator.parent
SlabGenerator.lll_reduce
SlabGenerator.center_slab
SlabGenerator.slab_scale_factor
SlabGenerator.miller_index
SlabGenerator.min_slab_size
SlabGenerator.min_vac_size
SlabGenerator.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
SquareTensor
Tensor
Tensor.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.symbol
Tensor.symmetrized
Tensor.transform()
Tensor.voigt
Tensor.voigt_symmetrized
Tensor.zeroed()
TensorCollection
TensorCollection.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.ranks
TensorCollection.rotate()
TensorCollection.round()
TensorCollection.symmetrized
TensorCollection.transform()
TensorCollection.voigt
TensorCollection.voigt_symmetrized
TensorCollection.zeroed()
TensorMapping
get_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.