asr.setup.decorate

Summary

This is the documentation for asr.setup.decorate-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.setup.decorate

or as a python module

$ python -m asr.setup.decorate

Detailed description

Generate chemically similar atomic structures.

Steps

asr.setup.decorate

asr.setup.decorate.main(atoms, threshold=0.08)[source]

Create similar atomic structures.

This recipe can substitute atoms in an atomic structure with other similar atoms. In this case, similarity is defined as a probability describing the number of experimentally known atomic structures which only differ by a simple substitution, say Si -> Ge.

The number of coexisting atomic structures has been analyzed in Ref. XXX and this recipe is converting this number to a probability.

The threshold option limits the number of performed atomic substitions to the ones that have a probability larger than the threshold.

Parameters
Return type

typing.List