ML IWEIGHT
ML_FF_IWEIGHT = [integer]
Default: ML_FF_IWEIGHT = 3
Description: Flag to control the weighting of training data in the machine learning force field method.
The following cases for ML_FF_IWEIGHT are possible:
- ML_FF_IWEIGHT=1: Unnormalized energy, force and stress training data are divided by the weights determined by the flags ML_FF_WTOTEN, ML_FF_WTIFOR and ML_FF_WTSIF, respectively.
- ML_FF_IWEIGHT=2: The training data are normalized by using their standard deviations. The averaging is done over whole training data. The normalized energy, forces and stress tensor are divided by ML_FF_WTOTEN, ML_FF_WTIFOR and ML_FF_WTSIF, respectively.
- ML_FF_IWEIGHT=3: Same as ML_FF_IWEIGHT=2 but training data is divided into individual systems. The energy, forces and stress tensor for a system are normalized using the average of the standard deviations of each system in the training data.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_WTOTEN, ML_FF_WTIFOR, ML_FF_WTSIF