ML W1

ML_W1 = [real]
Default: ML_W1 = 0.1 

Description: This tag defines the weight $\beta$ for the radial (and angular) descriptor within the machine learning force field method (see this section).

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The weight for the angular descriptor $W_{2}$ is internally computed from the weight of the radial descriptor $W_{1}$ as:

$W_{2}=1.0-W_{1}.$

The value for ML_W1 must be chosen in the interval $[0, 1]$.

By default, the angular and radial descriptors are both used although the latter is weighed less. In principle a weight of 0 for one of them is selectable which allows the code to internally skip the respective computation. However, it is generally recommended to use both descriptors to achieve satisfying training results.

Related Tags and Sections

ML_LMLFF, ML_RCUT1, ML_RCUT2, ML_SION1, ML_SION2

Examples that use this tag

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