ForceFieldDatasetParameters¶
Included in QATK.MLFF
- class ForceFieldDatasetParameters(dataset_name=None, validation_fraction=None, isolated_atom_energies=None, energy_key=None, forces_key=None, stress_key=None, energy_weight=None, forces_weight=None, stress_weight=None, compute_stress=None, forces_cap=None, replay_finetuning_settings=None)¶
Constructor for ForceFieldDatasetParameters.
- Parameters:
dataset_name (str) – Name of the dataset.
validation_fraction (float) – The fraction of the training data to use for validation.
isolated_atom_energies (dict of {
Element: PhysicalQuantity of type energy}) – The energy of an isolated atom for each species.energy_key (str) – The key for the energy in the dataset.
forces_key (str) – The key for the forces in the dataset.
stress_key (str) – The key for the stress in the dataset.
energy_weight (float) – The weight of the energy loss.
forces_weight (float) – The weight of the forces loss.
stress_weight (float) – The weight of the stress loss.
compute_stress (bool) – Whether to compute the stress.
forces_cap (PhysicalQuantity of type energy / length) – Configurations with max. force magnitudes on an atom larger than this value will be discarded from the training data. Default: None (no cap).
replay_finetuning_settings (MACEReplayFinetuningSettings or None) – Configuration for replay fine-tuning with data from foundation models.
- computeStress()¶
- Returns:
Whether to compute the stress.
- Return type:
bool
- datasetName()¶
- Returns:
The name of the dataset.
- Return type:
str
- energyKey()¶
- Returns:
The key for the energy in the dataset.
- Return type:
str
- energyWeight()¶
- Returns:
The weight of the energy loss.
- Return type:
float
- forcesCap()¶
- Returns:
The forces cap value.
- Return type:
PhysicalQuantity of type energy / length or None
- forcesKey()¶
- Returns:
The key for the forces in the dataset.
- Return type:
str
- forcesWeight()¶
- Returns:
The weight of the forces loss.
- Return type:
float
- hasReplayFinetuning()¶
Check if replay fine-tuning is enabled.
- Returns:
True if replay fine-tuning is configured, False otherwise.
- Return type:
bool
- isolatedAtomEnergies()¶
- Returns:
The energy of an isolated atom for each species.
- Return type:
dict of {
Element: PhysicalQuantity of type energy}
- nlinfo()¶
- Returns:
The nlinfo.
- Return type:
dict
- replayFinetuningSettings()¶
- Returns:
The replay fine-tuning configuration settings.
- Return type:
MACEReplayFinetuningSettings or None
- stressKey()¶
- Returns:
The key for the stress in the dataset.
- Return type:
str
- stressWeight()¶
- Returns:
The weight of the stress loss.
- Return type:
float
- uniqueString()¶
Return a unique string representing the state of the object.
- validationFraction()¶
- Returns:
The fraction of the training data to use for validation.
- Return type:
float