ML_W1

ML_W1 = [real]
Default: ML_W1 = 0.1

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

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.

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