... | ... | @@ -8,7 +8,7 @@ on the basis of the **space_group** and **normalized_wyckoff**, and adds labels |
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Delivered metadata is called `prototype_label` (as defined in `public.nomad-metainfo.json`) and is defined by space group number and occupation of normalized wyckoff positions.
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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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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 an argument space group and normalized wyckoff positions and returns the information on the prototype.
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Detailed information on Wyckoff position normaization is located here:
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https://gitlab.mpcdf.mpg.de/nomad-lab/normalizer-prototypes/wikis/info-on-normalization-of-wyckoff-positions
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