MACEParameterOptions

class MACEParameterOptions

Container class for MACE parameters with choosable options.

class DEVICE

Device options for MACE training:

• MACEParameterOptions.DEVICE.AUTOMATIC

• MACEParameterOptions.DEVICE.CPU

• MACEParameterOptions.DEVICE.GPU

class DTYPE

Data type options for MACE training:

• MACEParameterOptions.DTYPE.FLOAT32

• MACEParameterOptions.DTYPE.FLOAT64

class ERROR_MEASURE

Error measure options for model evaluation for MACE training:

• MACEParameterOptions.ERROR_MEASURE.PER_ATOM_RMSE

• MACEParameterOptions.ERROR_MEASURE.TOTAL_RMSE

• MACEParameterOptions.ERROR_MEASURE.PER_ATOM_RMSE_STRESS_VIRIALS

• MACEParameterOptions.ERROR_MEASURE.PER_ATOM_MAE_STRESS_VIRIALS

• MACEParameterOptions.ERROR_MEASURE.PER_ATOM_MAE

• MACEParameterOptions.ERROR_MEASURE.TOTAL_MAE

• MACEParameterOptions.ERROR_MEASURE.DIPOLE_RMSE

• MACEParameterOptions.ERROR_MEASURE.DIPOLE_MAE

• MACEParameterOptions.ERROR_MEASURE.ENERGY_DIPOLE_RMSE

class LOSS_TYPE

Loss function options for MACE training:

• MACEParameterOptions.LOSS_TYPE.ENERGY_FORCES

• MACEParameterOptions.LOSS_TYPE.WEIGHTED

• MACEParameterOptions.LOSS_TYPE.FORCES_ONLY

• MACEParameterOptions.LOSS_TYPE.VIRIALS

• MACEParameterOptions.LOSS_TYPE.STRESS

• MACEParameterOptions.LOSS_TYPE.DIPOLE

• MACEParameterOptions.LOSS_TYPE.HUBER

• MACEParameterOptions.LOSS_TYPE.UNIVERSAL

• MACEParameterOptions.LOSS_TYPE.ENERGY_FORCES_DIPOLE

class MODEL_TYPE

Model type options for MACE training:

• MACEParameterOptions.MODEL_TYPE.BOTNET

• MACEParameterOptions.MODEL_TYPE.MACE

• MACEParameterOptions.MODEL_TYPE.SCALE_SHIFT_MACE

• MACEParameterOptions.MODEL_TYPE.SCALE_SHIFT_BOTNET

• MACEParameterOptions.MODEL_TYPE.ATOMIC_DIPOLES_MACE

• MACEParameterOptions.MODEL_TYPE.ENERGY_DIPOLES_MACE

class SCALING_TYPE

Scaling type options for MACE training:

• MACEParameterOptions.SCALING_TYPE.STD_SCALING

• MACEParameterOptions.SCALING_TYPE.RMS_FORCES_SCALING

• MACEParameterOptions.SCALING_TYPE.NO_SCALING