pymatgen.entries.computed_entries module

class ComputedEntry(composition, energy, correction=0.0, parameters=None, data=None, entry_id=None, attribute=None)

Bases: monty.json.MSONable

An lightweight ComputedEntry object containing key computed data for many purposes. Extends a PDEntry so that it can be used for phase diagram generation. The difference between a ComputedEntry and a standard PDEntry is that it includes additional parameters like a correction and run_parameters.

Initializes a ComputedEntry.

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. Usually the final calculated energy from VASP or other electronic structure codes.
• correction (float) – A correction to be applied to the energy. This is used to modify the energy for certain analyses. Defaults to 0.0.
• parameters (dict) – An optional dict of parameters associated with the entry. Defaults to None.
• data (dict) – An optional dict of any additional data associated with the entry. Defaults to None.
• entry_id (obj) – An optional id to uniquely identify the entry.
• attribute – Optional attribute of the entry. This can be used to specify that the entry is a newly found compound, or to specify a particular label for the entry, or else … Used for further analysis and plotting purposes. An attribute can be anything but must be MSONable.

as_dict()

energy

Returns the corrected energy of the entry.

energy_per_atom

classmethod from_dict(d)

is_element

class ComputedStructureEntry(structure, energy, correction=0.0, parameters=None, data=None, entry_id=None)

Bases: pymatgen.entries.computed_entries.ComputedEntry

A heavier version of ComputedEntry which contains a structure as well. The structure is needed for some analyses.

Initializes a ComputedStructureEntry.

Parameters:

• structure (Structure) – The actual structure of an entry.
• energy (float) – Energy of the entry. Usually the final calculated energy from VASP or other electronic structure codes.
• correction (float) – A correction to be applied to the energy. This is used to modify the energy for certain analyses. Defaults to 0.0.
• parameters (dict) – An optional dict of parameters associated with the entry. Defaults to None.
• data (dict) – An optional dict of any additional data associated with the entry. Defaults to None.
• entry_id (obj) – An optional id to uniquely identify the entry.

as_dict()

classmethod from_dict(d)