QNML fit in HEA
Here we provide an example of input file to perform quadratic noise ML
(QNML) fit for Ta-Ti-V-W high entropy alloy (HEA). The relevant files
are provided in examples/qnml_hea_bso4
.
For the models like QNML we recommend setting mld_fit_type=4
, which
uses SVD with rank estimation. Other available settings for
mld_fit_type
can be found in Section 3.1.
&input_ml
debug=.false.
!ML model
ml_type=0 !set 0 to perform the fit using basis functions
mld_order=2 !set 2 for quadratic regression
mld_type_quadratic=1 !set 1 for QNML; 2 for conventional QML
mld_fit_type=4 !lapack full SVD with rank estimation
desc_forces=.true. !set true to fit the forces
weighted=.true. !set true for multicomponent systems
fix_no_of_elements=4 !number of chemical species in the system
!system composition, ordered as in DB files
chemical_elements=" Ta Ti V W "
!weights applied for each element. Keep close to 1
weight_per_element=" 1.56 0.41 0.44 1.59 "
!Descriptor settings
r_cut=4.7d0 !set the cutoff distace Rc
descriptor_type=9 !set 9 for bispectrum SO4
j_max=3.5 !angular moment for bispectrum SO4
&end