Action: METATENSOR
| Module | metatensor |
|---|---|
| Description | Usage |
| Use arbitrary machine learning models as collective variables. |   |
| output value | type |
| collective variable created by the metatensor model | scalar/vector/matrix |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| outputs | scalar | collective variable created by the metatensor model |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| SPECIES | atoms | the atoms in each PLUMED species |
| SELECTED_ATOMS | atoms | subset of atoms that should be used for the calculation |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| SPECIES | input | none | the atoms in each PLUMED species |
| SELECTED_ATOMS | input | none | subset of atoms that should be used for the calculation |
| MODEL | compulsory | none | path to the exported metatensor model |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| EXTENSIONS_DIRECTORY | optional | not used | path to the directory containing TorchScript extensions to load |
| DEVICE | optional | not used | Torch device to use for the calculation |
| CHECK_CONSISTENCY | optional | false | Should we enable internal consistency of the model |
| SPECIES_TO_TYPES | optional | not used | mapping from PLUMED SPECIES to metatensor’s atomic types |