ML IREG: Difference between revisions

Latest revision as of 13:24, 8 April 2022

ML_IREG = [integer]
Default: ML_IREG = 2

Description: This tag specifies whether the regularization parameters are kept constant or not in the machine learning force field method.

The following cases are possible for this tag:

ML_IREG=1: The (initial) precision (ML_SIGV0) and noise (ML_SIGW0) parameters are kept constant.
ML_IREG=2: The parameters are optimized (default).

For the optimization of the noise parameter $\sigma_{\mathrm{v}}^{2}$ see this section.

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	[[Category:INCAR tag]][[Category:Machine ~~Learning]][[Category:Machine Learned Force Fields~~]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]