Velocities
Velocities are associated with the "velocities" key in the model
inputs, and must adhere to the following metadata schema:
Metadata for velocities
Metadata |
Names |
Description |
keys |
"_"
|
the keys must have a single dimension named "_", with a single
entry set to 0. Velocities are always a
metatensor.torch.TensorMap with a single block. |
samples |
["system", "atom"]
|
the samples must be named ["system", "atom"], since
velocities 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 |
"xyz"
|
velocities must have a single component dimension named
"xyz", with three entries set to 0, 1, and 2. The
velocities are always 3D vectors, and the order of the
components is x, y, z. |
properties |
"velocities"
|
velocities must have a single property dimension named
"velocities", with a single entry set to 0. |
At the moment, velocities are not integrated into any simulation engines.