Dear Admin,
I am training a MLFF for a system where I need to include both molecular and bulk configurations in training data.
However, in the end when trying to call rankFits() on MTP, it says error that molecular configurations have no stresses. Hence, does not find the best mtp among list of 30 mtps.
How to resolve this issue? and how to evaluate MTP in such case?
# Determine the best fit and extract its parameters.
best_fit_index = mtp_training.rankFits(
data_tags=None,
weights=[[1, 1, 1], [1, 1, 1]],
statistical_measure=R2Score
)[0][0]
Thanks
best regards
