Charges

Charges are associated with the "charges" or "charges/<variant>" name (see Output variants), and must have the following metadata:

Metadata for charges

Metadata	Names	Description
keys	"_"	the keys must have a single dimension named "_", with a single entry set to 0. Charges are always a metatensor.torch.TensorMap with a single block.
samples	["system", "atom"]	the samples must be named ["system", "atom"], since charges are always per-atom. "system" must range from 0 to the number of systems given as an input to the model. "atom" must range between 0 and the number of atoms/particles in the corresponding system. If selected_atoms is provided, then only the selected atoms for each system should be part of the samples.
components		the charges must not have any components
properties	"charge"	charges must have a single property dimension named "charge", with a single entry set to 0.

The following simulation engine can provide "charges" as inputs to the models.

ASE