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 PCA pca, sparsified kernel PCA skpca, UMAP umap, and t-SNE tsne are implemented.

  • asap cluster: perform density based clustering. Currently supports DBSCAN dbscan and [Fast search of density peaks](https://science.sciencemag.org/content/344/6191/1492) fdb.

  • asap fit: fast fit ridge regression ridge or sparsified kernel ridge regression model kernelridge 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.

Indices and tables