... | ... | @@ -3,7 +3,7 @@ |
|
|
|
|
|
Material classification according to known structure types (prototypes).
|
|
|
|
|
|
The program reads the calculation data and classifies their structures by prototypes
|
|
|
The program called `classify4me_prototypes.py` reads the calculation data and classifies their structures by prototypes
|
|
|
on the basis of the **space_group** and **normalized_wyckoff**, and adds labels to the calculations.
|
|
|
|
|
|
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.
|
... | ... | @@ -25,7 +25,7 @@ If we find a matching structure type (`get_structure_type`), it returns the info |
|
|
|
|
|
**Testing**
|
|
|
|
|
|
For testing the normalized **prototypes classification** one shall run `classify4m_prototypes.py` code and give as an argument the structure taken from api/resolve:
|
|
|
For testing the normalized **prototypes classification** one shall run `classify4me_prototypes.py` code and give as an argument the structure taken from api/resolve:
|
|
|
|
|
|
|
|
|
https://analytics-toolkit.nomad-coe.eu/api/resolve/NcC8TDWGWCtQLhWeB2a1N8y9Q7y4r/Cx_ur73_FOgMaVin27w-dT6nh3dvN/section_run/section_system/0c?format=recursiveJson
|
... | ... | |