ML IREG

ML_FF_IREG_MB = [integer]
Default: ML_FF_IREG_MB = 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_FF_IREG_MB=1: The (initial) precision (ML_FF_SIGV0_MB) and noise (ML_FF_SIGW0_MB) parameters are kept constant.
• ML_FF_IREG_MB=2: The parameters are optimized (default).

For the optimization of the noise parameter $\sigma_{\mathrm{v}}^{2}$ see following section: On-the-fly machine learning force field generation using Bayesian linear regression.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_SIGV0_MB, ML_FF_SIGW0_MB

Examples that use this tag

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