... | ... | @@ -10,6 +10,14 @@ Delivered metadata is called `prototype_label` (as defined in `public.nomad-meta |
|
|
|
|
|
For crystal structure classification based on prototypes a functions `get_normalized_wyckoff` and `get_structure_type` are defined in `https://gitlab.mpcdf.mpg.de/nomad-lab/normalizer-prototypes/blob/master/normalizer/normalizer-prototypes/classify4me_prototypes.py`. The later function take as argument space group and normalized wyckoff positions and returns the information on the prototype.
|
|
|
|
|
|
***Classification "algorithm"***:
|
|
|
|
|
|
We start from *atom labels, positions* and *simulation cell*.
|
|
|
than **SPGLIB** is used to calculate to symmetry of a given system,
|
|
|
we get *wyckoffs* and *space group number*. Than we update the prototype and recalculate the normalized wyckoff values for the given prototype dictionary.
|
|
|
Than we add the recalculated normalized wyckoff positions to structure types (as in `updatePrototypesWyckoff` function). And now we can use it for classification.
|
|
|
We get the normalized wyckoff (`get_norm_wyckoff`) and we look for matching structure type (`get_structure_type`), which returns the information on the prototype.
|
|
|
|
|
|
|
|
|
**Testing**
|
|
|
|
... | ... | |