ML LSPARSDES: Difference between revisions
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To use the [[Machine learning force field: Theory#Sparsification of angular descriptors|sparsification of angular descriptors set]] the following tags: | |||
*{{TAG|ML_LSPARSDES}}=''.TRUE.''. | *{{TAG|ML_LSPARSDES}}=''.TRUE.''. | ||
*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG|ML_NRANK_SPARSDES}}. | *The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG|ML_NRANK_SPARSDES}}. | ||
Revision as of 12:44, 4 October 2023
ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE.
Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method.
To use the sparsification of angular descriptors set the following tags:
- ML_LSPARSDES=.TRUE..
- The number of the highest eigenvalues to which the correlation is measured via the leverage scoring: ML_NRANK_SPARSDES.
- The ratio of the selected descriptors to the total number of descriptors: ML_RDES_SPARSDES. This tag controls the extent of the sparsification.