ML EPS LOW
ML_FF_EPS_LOW = [real]
Default: ML_FF_EPS_LOW = 1E-10
Description: Threshold for the CUR algorithm used in the sparsification of the machine learning force fields.
This value sets the threshold for the eigenvalues that contribute to the leverage scoring used in the CUR algorithm for sparsification within the machine learning force fields (for details see appendix of reference [1]). Only eigenvalues that are larger than this threshold lead to non-zero leverage scorings.
Related Tags and Sections
ML_FF_LMLFF, ML_FF_MB_MB, ML_FF_LBASIS_DISCARD, ML_FF_LCONF_DISCARD
References