MACEModelParameters¶
Included in QATK.MLFF
- class MACEModelParameters(number_of_channels=None, max_l_equivariance=None, distance_cutoff=None, number_of_interactions=None, correlation_order=None, max_ell=None, number_of_radial_basis_functions=None, foundation_model_path=None)¶
Constructor for MACEModelParameters.
- Parameters:
number_of_channels (int) – The number of embedding channels.
max_l_equivariance (int) – The max L equivariance of the message.
distance_cutoff (PhysicalQuantity of type length) – The radial cutoff distance for each node.
number_of_interactions (int) – The number of message passing layers.
correlation_order (int) – The correlation order at each layer.
max_ell (int) – The highest ell of spherical harmonics.
number_of_radial_basis_functions (int) – The number of radial basis functions.
foundation_model_path (str) – The path to the foundation MACE model to finetune. If set, the model will inherit model parameters from the foundation model.
- correlationOrder()¶
- Returns:
The correlation order at each layer.
- Return type:
int
- distanceCutoff()¶
- Returns:
The radial cutoff distance for each node.
- Return type:
PhysicalQuantity of type length
- foundationModelPath()¶
- Returns:
The path to the foundation MACE model to finetune. If set, the model will inherit model parameters from the foundation model.
- Return type:
str
- maxEll()¶
- Returns:
The highest ell of spherical harmonics.
- Return type:
int
- maxLEquivariance()¶
- Returns:
The max L equivariance of the message.
- Return type:
int
- nlinfo()¶
- Returns:
The nlinfo.
- Return type:
dict
- numberOfChannels()¶
- Returns:
The number of embedding channels.
- Return type:
int
- numberOfInteractions()¶
- Returns:
The number of message passing layers.
- Return type:
int
- numberOfRadialBasisFunctions()¶
- Returns:
The number of radial basis functions.
- Return type:
int
- uniqueString()¶
Return a unique string representing the state of the object.