Here we provide the inputs for some common tasks that involve different types of fit, working with single-element and multi-component systems, writing descriptors to the files, saving design matrix, etc. The input files listed here are also provided in examples.

Compute and write descriptors without further fit

This section provides an example of input to write atomic descriptors into files, without performing further fit (task with ml_type=-1). This option is useful for structural analysis based on atomic descriptors, as in ​Nature Comm. 11: 4691 (2020) , visualization of atomic systems in the descriptor space, or for using the computed descriptors in conjunction with ML models not implemented in MiLaDy, e.g. as in Ref. Messina et al (2020) . The relevant files can be found in examples/compute_desc_only.

&input_ml
debug=.false.
ml_type=-1                 !set -1 to compute descriptors only
write_desc=.true.          !set true to write the files to descDB/
desc_forces=.false.        !set true to compute the descriptors of forces

!Define your system
weighted=.false.           !set true for multicomponent systems
chemical_elements=" Fe "   !provide the system composition

!Descriptor settings
r_cut=4.7d0                !set the cutoff distace Rc
descriptor_type=9          !set 9 for bispectrum SO4
j_max=4.0                  !angular moment for bispectrum SO4

&end

To rescale the descriptor components between within the certain range of values, e.g. [0,1], see the option rescale=.true. in Section 3.1.