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updated template configs for custom data
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NiklasGebauer committed Feb 7, 2023
1 parent f7034c2 commit d6e2fd1
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions src/schnetpack_gschnet/configs/experiment/gschnet_template.yaml
Expand Up @@ -17,13 +17,13 @@ run:
id: ${globals.id}

globals:
name: ??? # name of the experiment (parent directory of globals.id)
id: ??? # name of the directory where results of the run are stored
model_cutoff: ??? # the cutoff applied by the model during feature extraction
prediction_cutoff: ??? # the cutoff to select which atoms are used for prediction
placement_cutoff: ??? # the cutoff to determine which atoms are neighbors of the focus
atom_types: ??? # list of atom types that appear in the data set
use_covalent_radii: True6
name: ??? # name of the experiment (parent directory of globals.id)
id: ??? # name of the directory where results of the run are stored
model_cutoff: ??? # the cutoff applied by the model during feature extraction
prediction_cutoff: ??? # the cutoff to select which atoms are used for prediction
placement_cutoff: ??? # the cutoff to determine which atoms are neighbors of the focus
atom_types: ??? # list of atom types that appear in the data set
use_covalent_radii: True
covalent_radius_factor: 1.1
origin_type: 121
focus_type: 122
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