PyMatGen Compositions¶

Important

This page provides a concise list of available properties and methods, grouped by topic.

Refer to Pymatgen's API docs for detailed descriptions.

Introduction¶

To access the Composition objects from a Structure:

comp = structure.composition

The composition property is also available for Molecule, Cluster, Interface, and more.

Warning

a Composition object can come from a variety of sources. For example, a composition can be for an entire Structure OR just a single chemical component (such as a Molecule, Cluster, Interface, etc.).

Composition Loading¶

from_dict
from_weight_dict

Composition Exporting¶

as_dict
copy
to_data_dict
to_html_string
to_json
to_latex_string
to_pretty_string
to_reduced_dict
to_unicode_string
to_weight_dict

Basic Properties¶

alphabetical_formula
anonymized_formula
average_electroneg
chemical_system
element_composition
elements
formula
fractional_composition
iupac_formula
hill_formula
reduced_composition
reduced_formula
special_formulas
total_electrons
values
weight
num_atoms

Analysis Methods¶

amount_tolerance
almost_equals
contains_element_type
is_element
valid
get_atomic_fraction
get_el_amt_dict
get_integer_formula_and_factor
get_reduced_composition_and_factor
get_reduced_formula_and_factor
get_wt_fraction
oxi_prob
oxi_state_guesses
ranked_compositions_from_indeterminate_formula

Dict-like Utils¶

get
items
keys

Charge Utils¶

add_charges_from_oxi_state_guesses
allow_negative
remove_charges
replace

JSON Utils¶

unsafe_hash
validate_monty_v1
validate_monty_v2