ML LSPARSDES

ML_FF_LSPARSDES_MB = [logical]
Default: ML_FF_LSPARSDES_MB = .FALSE. 

Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.

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For details on the theory of angular descriptor sparsification see here.

To use the sparsification of angular descriptors set the following tags:

• ML_FF_LSPARSDES_MB=.TRUE..
• The number of the highest eigenvalues $k$ to which the correlation is measured via the leverage scoring: ML_FF_NRANK_SPARSDES_MB.
• The ratio of the selected descriptors to the total number of descriptors: ML_FF_RDES_SPARSDES_MB. This tag controls the extent of the sparsification.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_NRANK_SPARSDES_MB, ML_FF_RDES_SPARSDES_MB

Examples that use this tag