ML IREG

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.

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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 following section: Machine learning force fields: Theory.

Related Tags and Sections

ML_LMLFF, ML_SIGV0, ML_SIGW0

Examples that use this tag

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