pymatgen.entries package
Subpackages
Submodules
- pymatgen.entries.compatibility module
- pymatgen.entries.computed_entries module
CompositionEnergyAdjustment
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
ConstantEnergyAdjustment
EnergyAdjustment
GibbsComputedStructureEntry
ManualEnergyAdjustment
TemperatureEnergyAdjustment
- 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
- pymatgen.entries.exp_entries module
- pymatgen.entries.mixing_scheme module
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)[source]
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.
- property composition: Composition[source]
the composition of the entry.
- Type:
return
- normalize(mode: Literal['formula_unit', 'atom'] = 'formula_unit') Entry [source]
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.