... | ... | @@ -11,11 +11,11 @@ Delivered metadata is called `prototype_label` (as defined in `public.nomad-meta |
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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.
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***Classification "algorithm"***:
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We start from *atom labels, positions* and *simulation cell*.
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Than **SPGLIB** is used to calculate to symmetry of a given system,
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we get *wyckoffs* and *space group number*. Than we update the prototype: recalculate the normalized wyckoff values for the given prototype dictionary and we add the recalculated normalized wyckoff positions to structure types (as in `updatePrototypesWyckoff` function). And now we can use it for classification.
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We get the normalized wyckoff (`get_norm_wyckoff`), compare it with the one added in the update and we look for matching structure type (`get_structure_type`), which returns the information on the prototype.
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we get *wyckoffs* and *space group number*.
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We get the normalized wyckoff (`get_norm_wyckoff`), compare it with the one in the prototypes in the field normalized_wyckoff_spglib which were calculated in the same way.
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If we find a matching structure type (`get_structure_type`), returns the information on the prototype.
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**Testing**
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