pymatgen
- pymatgen namespace
- Subpackages
- pymatgen.analysis namespace
- Subpackages
- pymatgen.analysis.chemenv package
- pymatgen.analysis.compatibility package
AnionCorrectionAqueousCorrectionCompatibilityCompatibilityErrorCorrectionCorrectionsListGasCorrectionMITAqueousCompatibilityMITCompatibilityMaterialsProject2020CompatibilityMaterialsProjectAqueousCompatibilityMaterialsProjectCompatibilityPotcarCorrectionSmoothPESCompatibilityUCorrectionneeds_u_correction()- Submodules
- pymatgen.analysis.compatibility.compatibility module
- pymatgen.analysis.compatibility.computed_entries module
- pymatgen.analysis.compatibility.correction_calculator module
- pymatgen.analysis.compatibility.entry_tools module
- pymatgen.analysis.compatibility.exp_entries module
- pymatgen.analysis.compatibility.mixing_scheme module
- pymatgen.analysis.diffraction package
- pymatgen.analysis.elasticity package
- pymatgen.analysis.ferroelectricity package
- pymatgen.analysis.interfaces package
- pymatgen.analysis.magnetism package
- pymatgen.analysis.prototypes package
AflowPrototypeMatchercanonicalize_element_wyckoffs()count_crystal_dof()count_crystal_sites()count_distinct_wyckoff_letters()count_values_for_wyckoff()count_wyckoff_positions()get_anonymous_formula_from_prototype_formula()get_formula_from_protostructure_label()get_protostructure_label()get_protostructure_label_from_aflow()get_protostructure_label_from_moyopy()get_protostructure_label_from_spg_analyzer()get_protostructure_label_from_spglib()get_protostructures_from_aflow_label_and_composition()get_prototype_formula_from_composition()get_prototype_from_protostructure()get_random_structure_for_protostructure()sort_and_score_element_wyckoffs()split_alpha_numeric()
- pymatgen.analysis.solar package
- pymatgen.analysis.structure_prediction package
- pymatgen.analysis.topological package
- pymatgen.analysis.xas package
- Submodules
- pymatgen.analysis.adsorption module
- pymatgen.analysis.bond_dissociation module
- pymatgen.analysis.bond_valence module
- pymatgen.analysis.chempot_diagram module
ChemicalPotentialDiagramChemicalPotentialDiagram.border_hyperplanesChemicalPotentialDiagram.chemical_systemChemicalPotentialDiagram.domainsChemicalPotentialDiagram.el_refsChemicalPotentialDiagram.entry_dictChemicalPotentialDiagram.get_plot()ChemicalPotentialDiagram.hyperplane_entriesChemicalPotentialDiagram.hyperplanesChemicalPotentialDiagram.lims
get_2d_orthonormal_vector()get_centroid_2d()simple_pca()
- pymatgen.analysis.cost module
- pymatgen.analysis.dimensionality module
- pymatgen.analysis.disorder module
- pymatgen.analysis.energy_models module
- pymatgen.analysis.eos module
- pymatgen.analysis.ewald module
- pymatgen.analysis.excitation module
- pymatgen.analysis.fragmenter module
- pymatgen.analysis.functional_groups module
- pymatgen.analysis.graphs module
- pymatgen.analysis.hhi module
- pymatgen.analysis.interface_reactions module
GrandPotentialInterfacialReactivityInterfacialReactivityInterfacialReactivity.EV_TO_KJ_PER_MOLInterfacialReactivity.get_chempot_correction()InterfacialReactivity.get_critical_original_kink_ratio()InterfacialReactivity.get_dataframe()InterfacialReactivity.get_kinks()InterfacialReactivity.labelsInterfacialReactivity.minimumInterfacialReactivity.plot()InterfacialReactivity.products
- pymatgen.analysis.lobster_env module
ICOHPNeighborsInfoLobsterLightStructureEnvironmentsLobsterNeighborsLobsterNeighbors.anion_typesLobsterNeighbors.from_files()LobsterNeighbors.get_anion_types()LobsterNeighbors.get_info_cohps_to_neighbors()LobsterNeighbors.get_info_icohps_between_neighbors()LobsterNeighbors.get_info_icohps_to_neighbors()LobsterNeighbors.get_light_structure_environment()LobsterNeighbors.get_nn_info()LobsterNeighbors.molecules_allowedLobsterNeighbors.plot_cohps_of_neighbors()LobsterNeighbors.structures_allowedLobsterNeighbors.valences
check_ICOHPs()
- pymatgen.analysis.local_env module
- pymatgen.analysis.molecule_matcher module
- pymatgen.analysis.molecule_structure_comparator module
- pymatgen.analysis.nmr module
ChemicalShieldingElectricFieldGradient
- pymatgen.analysis.optics module
- pymatgen.analysis.phase_diagram module
CompoundPhaseDiagramGrandPotPDEntryGrandPotentialPhaseDiagramPDEntryPDPlotterPatchedPhaseDiagramPatchedPhaseDiagram.all_entriesPatchedPhaseDiagram.min_entriesPatchedPhaseDiagram.el_refsPatchedPhaseDiagram.elementsPatchedPhaseDiagram.as_dict()PatchedPhaseDiagram.from_dict()PatchedPhaseDiagram.get_all_chempots()PatchedPhaseDiagram.get_chempot_range_map()PatchedPhaseDiagram.get_chempot_range_stability_phase()PatchedPhaseDiagram.get_composition_chempots()PatchedPhaseDiagram.get_critical_compositions()PatchedPhaseDiagram.get_decomp_and_e_above_hull()PatchedPhaseDiagram.get_decomposition()PatchedPhaseDiagram.get_element_profile()PatchedPhaseDiagram.get_equilibrium_reaction_energy()PatchedPhaseDiagram.get_pd_for_entry()PatchedPhaseDiagram.get_transition_chempots()PatchedPhaseDiagram.getmu_vertices_stability_phase()PatchedPhaseDiagram.remove_redundant_spaces()
PhaseDiagramPhaseDiagram.dimPhaseDiagram.elementsPhaseDiagram.el_refsPhaseDiagram.all_entriesPhaseDiagram.qhull_entriesPhaseDiagram.qhull_dataPhaseDiagram.facetsPhaseDiagram.simplicesPhaseDiagram.all_entries_hulldataPhaseDiagram.as_dict()PhaseDiagram.dimPhaseDiagram.formation_energy_tolPhaseDiagram.from_dict()PhaseDiagram.get_all_chempots()PhaseDiagram.get_chempot_range_map()PhaseDiagram.get_chempot_range_stability_phase()PhaseDiagram.get_composition_chempots()PhaseDiagram.get_critical_compositions()PhaseDiagram.get_decomp_and_e_above_hull()PhaseDiagram.get_decomp_and_hull_energy_per_atom()PhaseDiagram.get_decomp_and_phase_separation_energy()PhaseDiagram.get_decomposition()PhaseDiagram.get_e_above_hull()PhaseDiagram.get_element_profile()PhaseDiagram.get_equilibrium_reaction_energy()PhaseDiagram.get_form_energy()PhaseDiagram.get_form_energy_per_atom()PhaseDiagram.get_hull_energy()PhaseDiagram.get_hull_energy_per_atom()PhaseDiagram.get_phase_separation_energy()PhaseDiagram.get_plot()PhaseDiagram.get_reference_energy()PhaseDiagram.get_reference_energy_per_atom()PhaseDiagram.get_transition_chempots()PhaseDiagram.getmu_vertices_stability_phase()PhaseDiagram.numerical_tolPhaseDiagram.pd_coords()PhaseDiagram.stable_entriesPhaseDiagram.unstable_entries
PhaseDiagramErrorReactionDiagramTransformedPDEntryTransformedPDEntryErrorget_facets()order_phase_diagram()tet_coord()triangular_coord()uniquelines()
- pymatgen.analysis.piezo module
- pymatgen.analysis.piezo_sensitivity module
- pymatgen.analysis.pourbaix_diagram module
IonEntryMultiEntryPourbaixDiagramPourbaixDiagram.all_entriesPourbaixDiagram.as_dict()PourbaixDiagram.elements_hoPourbaixDiagram.find_stable_entry()PourbaixDiagram.from_dict()PourbaixDiagram.get_decomposition_energy()PourbaixDiagram.get_hull_energy()PourbaixDiagram.get_pourbaix_domains()PourbaixDiagram.get_stable_entry()PourbaixDiagram.process_multientry()PourbaixDiagram.stable_entriesPourbaixDiagram.unprocessed_entriesPourbaixDiagram.unstable_entries
PourbaixEntryPourbaixEntry.as_dict()PourbaixEntry.compositionPourbaixEntry.conc_termPourbaixEntry.elementsPourbaixEntry.energyPourbaixEntry.energy_at_conditions()PourbaixEntry.energy_per_atomPourbaixEntry.entry_idPourbaixEntry.from_dict()PourbaixEntry.get_element_fraction()PourbaixEntry.nH2OPourbaixEntry.nPhiPourbaixEntry.namePourbaixEntry.normalization_factorPourbaixEntry.normalized_energyPourbaixEntry.normalized_energy_at_conditions()PourbaixEntry.npHPourbaixEntry.num_atomsPourbaixEntry.to_pretty_string()
PourbaixPlotterion_or_solid_comp_object()
- pymatgen.analysis.quasiharmonic module
QuasiHarmonicDebyeApproxQuasiHarmonicDebyeApprox.debye_integral()QuasiHarmonicDebyeApprox.debye_temperature()QuasiHarmonicDebyeApprox.get_summary_dict()QuasiHarmonicDebyeApprox.gruneisen_parameter()QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy()QuasiHarmonicDebyeApprox.optimizer()QuasiHarmonicDebyeApprox.thermal_conductivity()QuasiHarmonicDebyeApprox.vibrational_free_energy()QuasiHarmonicDebyeApprox.vibrational_internal_energy()
QuasiharmonicDebyeApprox
- pymatgen.analysis.quasirrho module
- pymatgen.analysis.reaction_calculator module
BalancedReactionBalancedReaction.TOLERANCEBalancedReaction.all_compBalancedReaction.as_dict()BalancedReaction.as_entry()BalancedReaction.calculate_energy()BalancedReaction.coeffsBalancedReaction.elementsBalancedReaction.from_dict()BalancedReaction.from_str()BalancedReaction.get_coeff()BalancedReaction.get_el_amount()BalancedReaction.normalize_to()BalancedReaction.normalize_to_element()BalancedReaction.normalized_reprBalancedReaction.normalized_repr_and_factor()BalancedReaction.productsBalancedReaction.reactants
ComputedReactionReactionReactionError
- pymatgen.analysis.structure_analyzer module
- pymatgen.analysis.structure_matcher module
- pymatgen.analysis.surface_analysis module
NanoscaleStabilitySlabEntrySlabEntry.miller_indexSlabEntry.labelSlabEntry.adsorbatesSlabEntry.clean_entrySlabEntry.ads_entries_dictSlabEntry.Nads_in_slabSlabEntry.Nsurfs_ads_in_slabSlabEntry.as_dict()SlabEntry.cleaned_up_slabSlabEntry.create_slab_labelSlabEntry.from_computed_structure_entry()SlabEntry.from_dict()SlabEntry.get_monolayerSlabEntry.get_unit_primitive_areaSlabEntry.gibbs_binding_energy()SlabEntry.surface_areaSlabEntry.surface_energy()
SurfaceEnergyPlotterSurfaceEnergyPlotter.all_slab_entriesSurfaceEnergyPlotter.color_dictSurfaceEnergyPlotter.ucell_entrySurfaceEnergyPlotter.ref_entriesSurfaceEnergyPlotter.facet_color_dictSurfaceEnergyPlotter.BE_vs_clean_SE()SurfaceEnergyPlotter.area_frac_vs_chempot_plot()SurfaceEnergyPlotter.chempot_plot_addons()SurfaceEnergyPlotter.chempot_vs_gamma()SurfaceEnergyPlotter.chempot_vs_gamma_plot_one()SurfaceEnergyPlotter.color_palette_dict()SurfaceEnergyPlotter.get_stable_entry_at_u()SurfaceEnergyPlotter.get_surface_equilibrium()SurfaceEnergyPlotter.monolayer_vs_BE()SurfaceEnergyPlotter.set_all_variables()SurfaceEnergyPlotter.stable_u_range_dict()SurfaceEnergyPlotter.surface_chempot_range_map()SurfaceEnergyPlotter.wulff_from_chempot()
WorkFunctionAnalyzerWorkFunctionAnalyzer.efermiWorkFunctionAnalyzer.locpot_along_cWorkFunctionAnalyzer.vacuum_locpotWorkFunctionAnalyzer.work_functionWorkFunctionAnalyzer.slabWorkFunctionAnalyzer.along_cWorkFunctionAnalyzer.ave_locpotWorkFunctionAnalyzer.sorted_sitesWorkFunctionAnalyzer.ave_bulk_pWorkFunctionAnalyzer.from_files()WorkFunctionAnalyzer.get_labels()WorkFunctionAnalyzer.get_locpot_along_slab_plot()WorkFunctionAnalyzer.is_converged()
entry_dict_from_list()sub_chempots()
- pymatgen.analysis.thermochemistry module
- pymatgen.analysis.transition_state module
- pymatgen.analysis.wulff module
WulffFacetWulffShapeWulffShape.debugWulffShape.alphaWulffShape.color_setWulffShape.grid_offWulffShape.axis_offWulffShape.show_areaWulffShape.off_colorWulffShape.structureWulffShape.miller_listWulffShape.hkl_listWulffShape.e_surf_listWulffShape.latticeWulffShape.facetsWulffShape.dual_cv_simpWulffShape.wulff_pt_listWulffShape.wulff_cv_simpWulffShape.on_wulffWulffShape.color_areaWulffShape.miller_areaWulffShape.anisotropyWulffShape.area_fraction_dictWulffShape.effective_radiusWulffShape.get_line_in_facet()WulffShape.get_plot()WulffShape.get_plotly()WulffShape.miller_area_dictWulffShape.miller_energy_dictWulffShape.shape_factorWulffShape.show()WulffShape.surface_areaWulffShape.tot_corner_sitesWulffShape.tot_edgesWulffShape.total_surface_energyWulffShape.volumeWulffShape.weighted_surface_energy
get_tri_area()hkl_tuple_to_str()
- pymatgen.analysis.xps module
- Subpackages
- pymatgen.apps package
- pymatgen.cli package
- Submodules
- pymatgen.cli.feff_plot_cross_section module
- pymatgen.cli.feff_plot_dos module
- pymatgen.cli.get_environment module
- pymatgen.cli.pmg module
- pymatgen.cli.pmg_analyze module
- pymatgen.cli.pmg_config module
- pymatgen.cli.pmg_plot module
- pymatgen.cli.pmg_potcar module
- pymatgen.cli.pmg_structure module
- pymatgen.entries package
- pymatgen.ext namespace
- Submodules
- pymatgen.ext.cod module
- pymatgen.ext.matproj module
MPRestErrorMPResterMPRester.api_keyMPRester.preambleMPRester.sessionMPRester.materialsMPRester.MATERIALS_DOCSMPRester.get_doc()MPRester.get_entries()MPRester.get_entries_in_chemsys()MPRester.get_entry_by_material_id()MPRester.get_initial_structures_by_material_id()MPRester.get_material_ids()MPRester.get_materials_ids()MPRester.get_phonon_bandstructure_by_material_id()MPRester.get_phonon_dos_by_material_id()MPRester.get_structure_by_material_id()MPRester.get_structures()MPRester.get_summary()MPRester.get_summary_by_material_id()MPRester.request()MPRester.search()MPRester.summary_search()
- pymatgen.ext.optimade module
- pymatgen.vis package
- Submodules
- pymatgen.vis.plotters module
- pymatgen.vis.structure_chemview module
- pymatgen.vis.structure_vtk module
MultiStructuresInteractorStyleMultiStructuresVisMultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONSMultiStructuresVis.apply_tags()MultiStructuresVis.display_help()MultiStructuresVis.display_info()MultiStructuresVis.display_warning()MultiStructuresVis.erase_info()MultiStructuresVis.erase_warning()MultiStructuresVis.set_animated_movie_options()MultiStructuresVis.set_structure()MultiStructuresVis.set_structures()
StructureInteractorStyleStructureVisStructureVis.add_bonds()StructureVis.add_edges()StructureVis.add_faces()StructureVis.add_line()StructureVis.add_partial_sphere()StructureVis.add_picker()StructureVis.add_picker_fixed()StructureVis.add_polyhedron()StructureVis.add_site()StructureVis.add_text()StructureVis.add_triangle()StructureVis.display_help()StructureVis.mapper_mapStructureVis.orthogonalize_structure()StructureVis.redraw()StructureVis.rotate_view()StructureVis.set_structure()StructureVis.show()StructureVis.write_image()StructureVis.zoom()
make_movie()
- pymatgen.analysis namespace
- Submodules
- pymatgen.dao module
- Subpackages