NEEMP:Parametrization

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k settings

Discarding

Simple discarding

Iterative discarding

Other options

Miscellaneous

Parallelism

Statistics computation

NEEMP computes various statistical descriptors to assess the quality of the computed EEM parameters. Every descriptor is calculated for each molecule, each atom type and for the whole training set.

The descriptor for the whole training set is the arithmetic mean of values of this descriptor for each molecule in the set.