pymatgen.entries package

Subpackages

Submodules

• pymatgen.entries.compatibility module
  • AnionCorrection
  • AqueousCorrection
  • Compatibility
    • Compatibility.explain()
    • Compatibility.get_adjustments()
    • Compatibility.process_entries()
    • Compatibility.process_entry()
  • CompatibilityError
  • Correction
    • Correction.correct_entry()
    • Correction.get_correction()
  • CorrectionsList
    • CorrectionsList.explain()
    • CorrectionsList.get_adjustments()
    • CorrectionsList.get_corrections_dict()
    • CorrectionsList.get_explanation_dict()
  • GasCorrection
  • MITAqueousCompatibility
  • MITCompatibility
  • MaterialsProject2020Compatibility
  • MaterialsProjectAqueousCompatibility
  • MaterialsProjectCompatibility
  • PotcarCorrection
    • PotcarCorrection.get_correction()
  • UCorrection
• pymatgen.entries.computed_entries module
  • CompositionEnergyAdjustment
    • CompositionEnergyAdjustment.explain
    • CompositionEnergyAdjustment.normalize()
    • CompositionEnergyAdjustment.uncertainty
    • CompositionEnergyAdjustment.value
  • ComputedEntry
    • ComputedEntry.as_dict()
    • ComputedEntry.copy()
    • ComputedEntry.correction
    • ComputedEntry.correction_per_atom
    • ComputedEntry.correction_uncertainty
    • ComputedEntry.correction_uncertainty_per_atom
    • ComputedEntry.energy
    • ComputedEntry.from_dict()
    • ComputedEntry.normalize()
    • ComputedEntry.uncorrected_energy
    • ComputedEntry.uncorrected_energy_per_atom
  • ComputedStructureEntry
    • ComputedStructureEntry.as_dict()
    • ComputedStructureEntry.copy()
    • ComputedStructureEntry.from_dict()
    • ComputedStructureEntry.normalize()
    • ComputedStructureEntry.structure
  • ConstantEnergyAdjustment
    • ConstantEnergyAdjustment.explain
    • ConstantEnergyAdjustment.normalize()
  • EnergyAdjustment
    • EnergyAdjustment.explain
    • EnergyAdjustment.normalize()
    • EnergyAdjustment.uncertainty
    • EnergyAdjustment.value
  • GibbsComputedStructureEntry
    • GibbsComputedStructureEntry.as_dict()
    • GibbsComputedStructureEntry.from_dict()
    • GibbsComputedStructureEntry.from_entries()
    • GibbsComputedStructureEntry.from_pd()
    • GibbsComputedStructureEntry.gf_sisso()
  • ManualEnergyAdjustment
  • TemperatureEnergyAdjustment
    • TemperatureEnergyAdjustment.explain
    • TemperatureEnergyAdjustment.normalize()
    • TemperatureEnergyAdjustment.uncertainty
    • TemperatureEnergyAdjustment.value
• pymatgen.entries.correction_calculator module
  • CorrectionCalculator
    • CorrectionCalculator.species
    • CorrectionCalculator.exp_compounds
    • CorrectionCalculator.calc_compounds
    • CorrectionCalculator.corrections
    • CorrectionCalculator.corrections_std_error
    • CorrectionCalculator.corrections_dict
    • CorrectionCalculator.compute_corrections()
    • CorrectionCalculator.compute_from_files()
    • CorrectionCalculator.graph_residual_error()
    • CorrectionCalculator.graph_residual_error_per_species()
    • CorrectionCalculator.make_yaml()
• pymatgen.entries.entry_tools module
  • EntrySet
    • EntrySet.add()
    • EntrySet.as_dict()
    • EntrySet.chemsys
    • EntrySet.discard()
    • EntrySet.from_csv()
    • EntrySet.get_subset_in_chemsys()
    • EntrySet.ground_states
    • EntrySet.is_ground_state()
    • EntrySet.remove_non_ground_states()
    • EntrySet.to_csv()
  • group_entries_by_composition()
  • group_entries_by_structure()
• pymatgen.entries.exp_entries module
  • ExpEntry
    • ExpEntry.as_dict()
    • ExpEntry.from_dict()
• pymatgen.entries.mixing_scheme module
  • MaterialsProjectDFTMixingScheme
    • MaterialsProjectDFTMixingScheme.display_entries()
    • MaterialsProjectDFTMixingScheme.get_adjustments()
    • MaterialsProjectDFTMixingScheme.get_mixing_state_data()
    • MaterialsProjectDFTMixingScheme.process_entries()

Module contents

Entries are containers for calculated information, which is used in many analyses. This module contains entry related tools and implements the base Entry class, which is the basic entity that can be used to store calculated information. Other Entry classes such as ComputedEntry and PDEntry inherit from this class.

class Entry(composition: Composition | str | dict[str, float], energy: float)

Bases: MSONable

A lightweight object containing the energy associated with a specific chemical composition. This base class is not intended to be instantiated directly. Note that classes which inherit from Entry must define a .energy property.

Initializes an Entry.

Parameters:

• composition (Composition) – Composition of the entry. For flexibility, this can take the form of all the typical input taken by a Composition, including a {symbol: amt} dict, a string formula, and others.

• energy (float) – Energy of the entry.

as_dict() → dict

Returns:

MSONable dict.

property composition: Composition

the composition of the entry.

Type:

return

abstract property energy: float

the energy of the entry.

Type:

return

property energy_per_atom: float

the energy per atom of the entry.

Type:

return

property is_element: bool

Whether composition of entry is an element.

Type:

return

normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') → Entry

Normalize the entry’s composition and energy.

Parameters:

mode ("formula_unit" | "atom") – “formula_unit” (the default) normalizes to composition.reduced_formula. “atom” normalizes such that the composition amounts sum to 1.