ML NMDINT
ML_NMDINT = [integer]
Default: ML_NMDINT = 10
Description: Tag to control the minimum interval to get training samples in the machine learning force field method.
This tag defines a lower threshold for taking new configurations from the MD, so that as long as the upper threshold for the Bayesian error (e.g. ML_CDOUB times ML_CTIFOR) is not exceeded, at least ML_NMDINT MD steps are preformed using the MLFF (i.e. no first principles calculation is performed). This avoids that many nearly identical structures are added.