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General Questions and Answers / Error: Using pre-calculated data for TrainingSet for MTP training
« on: December 7, 2023, 11:29 »
Hi,
I am using my pre-calculated data (BulkConfigurations) as the TrainingSet following: https://docs.quantumatk.com/manual/Types/TrainingSet/TrainingSet.html#trainingset-c
The pre-calculated data was obtained using LCAO and saved in '.hdf5', files, there are a number of BulkConfigurations.
When I am using following script:
It gives the error: "training_sets miss data. Check that all required energy, forces, or stress data is provided.".
The Bulkconfigurations are converged. What could be the possible solution to this error?
Best,
krabidix
I am using my pre-calculated data (BulkConfigurations) as the TrainingSet following: https://docs.quantumatk.com/manual/Types/TrainingSet/TrainingSet.html#trainingset-c
The pre-calculated data was obtained using LCAO and saved in '.hdf5', files, there are a number of BulkConfigurations.
When I am using following script:
Code
import glob
import os
directory = ''
filenames= glob.glob(os.path.join(directory, 'data_*.hdf5'))
bulk_configurations = []
for filename in filenames:
bulk_configurations.append(nlread(filename, BulkConfiguration)[0])
calculator = bulk_configurations[0].calculator()
training_set= TrainingSet(bulk_configurations, recalculate_training_data=False, calculator = calculator )
scan_over_non_linear_coefficients = scanOverNonLinearCoefficients(
perform_optimization=False
# Moment Tensor Potential Training
moment_tensor_potential_training = MomentTensorPotentialTraining(
filename='MTP.hdf5',
object_id='mtp',
training_sets= training_set,
calculator=calculator,
fitting_parameters_list=scan_over_non_linear_coefficients
)
moment_tensor_potential_training.update()
It gives the error: "training_sets miss data. Check that all required energy, forces, or stress data is provided.".
The Bulkconfigurations are converged. What could be the possible solution to this error?
Best,
krabidix