Heat Flux¶

Heat flux is associated with the "heat_flux" or "heat_flux/<variant>" name (see Output variants), and must have the following metadata:

Metadata for heat fluxes¶
Metadata	Names	Description
keys	`"_"`	the keys must have a single dimension named `"_"`, with a single entry set to `0`. Heat fluxes are always a `metatensor.torch.TensorMap` with a single block.
samples	`["system"]`	the samples must be named `["system"]`, since heat fluxes are always per-system. `"system"` must range from 0 to the number of systems given as an input to the model.
components	`"xyz"`	heat fluxes must have a single component dimension named `"xyz"`, with three entries set to `0`, `1`, and `2`. The heat fluxes are always 3D vectors, and the order of the components is x, y, z.
properties	`"heat_flux"`	heat fluxes must have a single property dimension named `"heat_flux"`, with a single entry set to `0`.

The following simulation engine can use the "heat_flux" output.