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ML_ISTART = [integer]
Default: ML_ISTART = 0
Description: This tag decides if and how calculations are continued from existing data in machine learning force field method.
The following cases can be selected:
- ML_ISTART=0: The training calculations are started from scratch without taking any existing data into considerations. Learning is executed.
- ML_ISTART=1: The program reads the training data stored in the ML_AB file and restarts the training calculation. Learning is executed.
- ML_ISTART=2: The program reads the force field parameters stored in the ML_FF file and executes calculations using the force field only. No learning is executed.
- ML_ISTART=3: The program reads the training data stored in the ML_AB file and selects new local reference configurations from the training data.