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.