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