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.