... | ... | @@ -6,7 +6,7 @@ In order to compare prototypes a property called normalized_wyckoff was introduc |
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[see in `encyclopedia-preprocessing/Nomad/Preprocessing/Syctem/preprcessormaterial3d.py` and in function `get_normalized_wyckoff` in `structure.py` or as it is used in the `classify4me_normalizer.py` - classifier based on the prototypes (that is not using encyclopedia preprocessor)]
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It returns a dictionary with all the wyckoff positions, and for each of them how many atoms of each type are at that position.The atom labels are normalized by calling the atom type with more atoms in the cell x_1, the second one x_2,... Ties are resolved looking at the most common atom at the first Wyckoff positions in alphabetical order, then at the second position,... until one atom is more common than the other, or they are really equivalent.
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It returns a dictionary with all the wyckoff positions, and for each of them how many atoms of each type are at that position.The atom labels are normalized by calling the atom type with more atoms in the cell `x_1`, the second one `x_2`,`...` Ties are resolved looking at the most common atom at the first Wyckoff positions in alphabetical order, then at the second position,... until one atom is more common than the other, or they are really equivalent.
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**Detailed description:**
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