Automatic Selection And Prediction tools for materials and molecules¶
Basic usage of the command line tool¶
Type asap
and use the sub-commands for various tasks.
asap gen_desc
: generate global or atomic descriptors based on the input [ASE](https://wiki.fysik.dtu.dk/ase/ase/atoms.html)) xyze file.asap map
: make 2D plots using the specified design matrix. Currently PCApca
, sparsified kernel PCAskpca
, UMAPumap
, and t-SNEtsne
are implemented.asap cluster
: perform density based clustering. Currently supports DBSCANdbscan
and [Fast search of density peaks](https://science.sciencemag.org/content/344/6191/1492)fdb
.asap fit
: fast fit ridge regressionridge
or sparsified kernel ridge regression modelkernelridge
based on the input design matrix and labels.asap kde
: quick kernel density estimation on the design matrix. Several versions of kde available.asap select
: select a subset of frames using sparsification algorithms.
Note
To get help string:
asap --help
.or. asap subcommand --help
.or. asap subcommand subcommand --help
depending which level of help you are interested in.
Using the PYTHON library¶
In python3
, one can import asap
as a libaray using
import asaplib
Please refer to the documentation of each module for available functionalities.