Partial charge statistics and histogram#

The nature of the atoms and their coordination environment dictate the partial charge distribution in a structure. Hence, they can be used as a descriptor for the “chemistry” of a structure. Since the number of atoms in a structure is not fixed, the partial charges cannot directly be used as a (fixed-length) descriptor. [Moosavi2021] used the minimum and maximum partial charges in a structure, but one can also compute other statistics such as the mean, range, and standard deviation or create a histogram.

Featurizers: PartialChargeHistogram PartialChargeHistogram ../../_images/arrow-right-circle.svg
considers_geometry: True
considers_structure_graph: False
encodes_chemistry: True
scalar: False
scope: global

We use the EqEq implementation described in [Wilmer2012], [Ongari2017] to compute the charges.
Featurizers: PartialChargeStats PartialChargeStats ../../_images/arrow-right-circle.svg
considers_geometry: True
considers_structure_graph: False
encodes_chemistry: True
scalar: False
scope: global

We use the EqEq implementation described in [Wilmer2012], [Ongari2017] to compute the charges.