Datasets:
Entalpic
/
LeMat-Ads-H-known_data

Dataset card Data Studio Files
xet
Community
1
publication
stringclasses
5 values
equation
stringclasses
1 value
reaction_energy
float64
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miller_index
listlengths
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other_structure
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other_structure_energy
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reactant_slab
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reactant_slab_energy
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product_slab
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product_slab_energy
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reactant_molecule
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reactant_molecule_energy
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product_molecule
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product_molecule_energy
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reactant_adslab
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product_adslab
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__index_level_0__
int64
83k
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processed_reaction_energy
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processed_reactant_slab_energy
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processed_reactant_molecule_energy
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processed_product_adslab_energy
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adslab_tags
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.725458
[ 2, 1, 0 ]
{"shift": 0.029, "top": false, "sites_coords": [[2.57, 12.64, 20.29]]}
[]
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91,233
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.747762
[ 2, 1, 1 ]
{"shift": 0.062, "top": true, "sites_coords": [[6.33, 2.77, 16.54]]}
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[ -126.67986049 ]
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[]
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[]
[]
[]
91,236
0.747762
-126.67986
-3.477
-129.409098
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.395075
[ 1, 1, 1 ]
{"shift": 0.062, "top": false, "sites_coords": [[7.93, 3.59, 21.37]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.502663
[ 1, 1, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.248774
[ 1, 0, 2 ]
{"shift": 0.108, "top": false, "sites_coords": [[7.58, 4.44, 18.61]]}
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91,470
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.134452
[ 1, 0, -2 ]
{"shift": 0.247, "top": false, "sites_coords": [[5.69, 4.13, 20.31]]}
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91,529
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.913174
[ 1, 0, 1 ]
{"shift": 0.313, "top": false, "sites_coords": [[0.31, 2.79, 21.36]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.297531
[ 2, 0, -1 ]
{"shift": 0.136, "top": true, "sites_coords": [[1.19, 6.17, 24.99]]}
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91,734
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.007585
[ 2, 1, 1 ]
{"shift": 0.065, "top": true, "sites_coords": [[4.2, 0.16, 23.71]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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91,799
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.003727
[ 2, 1, -1 ]
{"shift": 0.013, "top": false, "sites_coords": [[12.52, 6.02, 21.99]]}
[]
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91,889
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.169106
[ 0, 2, 1 ]
{"shift": 0.053, "top": true, "sites_coords": [[4.38, 14.36, 22.22]]}
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91,892
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.460154
[ 2, 1, 1 ]
{"shift": 0.063, "top": false, "sites_coords": [[6.79, 6.73, 20.28]]}
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[ -166.74827951 ]
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[ { "cartesian_site_positions": [ [ 6.7858991622924805, 6.725025653839112, 20.284622192382816 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H1", "chemical_formula_reduced": "H", "dimension_types": [ 0, 0, 0 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-1", "lattice_vectors": [ [ 9.010037422180176, 0, 0.5005576014518738 ], [ 2.7530667781829834, 8.643074989318848, -0.7508364319801331 ], [ 0, 0, 32.5362434387207 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H" ], "system_name": "Hgas" } ]
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[]
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[]
[]
[]
91,906
-0.460154
-166.74828
-3.477
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.577788
[ 2, 1, 1 ]
{"shift": 0.018, "top": false, "sites_coords": [[-0.18, 10.63, 22.95]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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91,994
0.548338
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.203004
[ 2, 1, 1 ]
{"shift": 0.041, "top": false, "sites_coords": [[5.51, 11.05, 22.9]]}
[]
[]
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[ -285.31665016 ]
[]
[]
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[]
[]
[]
[]
[]
92,014
-0.203004
-285.31665
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-288.996654
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.645213
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[6.69, 6.27, 18.81]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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92,142
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.28712
[ 1, 1, 1 ]
{"shift": 0.0, "top": true, "sites_coords": [[6.84, 10.09, 18.25]]}
[]
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[]
[]
[]
[]
[]
92,146
0.28712
-68.322591
-3.477
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.435493
[ 1, 2, 0 ]
{"shift": 0.167, "top": true, "sites_coords": [[7.59, 5.83, 18.14]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.577195
[ 2, 1, 1 ]
{"shift": 0.053, "top": true, "sites_coords": [[2.49, 7.77, 21.42]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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-287.645698
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.029007
[ 2, 1, 0 ]
{"shift": 0.167, "top": false, "sites_coords": [[4.88, 1.57, 19.28]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.142826
[ 1, 0, -1 ]
{"shift": 0.047, "top": true, "sites_coords": [[10.92, 9.41, 22.1]]}
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92,324
0.142826
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.537799
[ 2, 1, 1 ]
{"shift": 0.042, "top": true, "sites_coords": [[9.18, 4.72, 17.47]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.478786
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[2.95, 3.44, 20.07]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.233493
[ 1, 0, 0 ]
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92,413
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
1.757444
[ 1, 1, 0 ]
{"shift": 0.116, "top": true, "sites_coords": [[3.06, 9.46, 21.48]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.321386
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[5.88, 1.72, 24.23]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.243009
[ 1, 0, -1 ]
{"shift": 0.033, "top": false, "sites_coords": [[4.5, 7.04, 21.2]]}
[]
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[]
[]
[]
92,604
0.243009
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.100531
[ 1, 0, 2 ]
{"shift": 0.124, "top": true, "sites_coords": [[8.72, 0.02, 20.16]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.293968
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92,630
0.293968
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.03234
[ 1, 1, 1 ]
{"shift": 0.479, "top": true, "sites_coords": [[12.99, 32.69, 19.19]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.432559
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92,682
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.047032
[ 1, 1, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[2.71, 1.56, 25.99]]}
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[ -201.72999035 ]
[]
[]
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[]
[]
[]
92,705
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.43353
[ 1, 0, 0 ]
{"shift": 0.125, "top": false, "sites_coords": [[5.34, 1.78, 19.84]]}
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oc20-is2re_all_val_ood_cat_data
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.423888
[ 1, 2, 2 ]
{"shift": 0.082, "top": true, "sites_coords": [[12.11, 5.24, 25.82]]}
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[]
[]
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92,774
0.423888
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.133772
[ 2, 1, 1 ]
{"shift": 0.146, "top": false, "sites_coords": [[11.87, 5.66, 19.77]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.277727
[ 2, 2, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.29642
[ 1, 1, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.794654
[ 1, 0, 2 ]
{"shift": 0.443, "top": false, "sites_coords": [[4.17, 28.99, 10.19]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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92,971
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.492737
[ 0, 1, 2 ]
{"shift": 0.017, "top": true, "sites_coords": [[0.01, 15.12, 33.35]]}
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93,006
0.492737
-236.890846
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.048726
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[6.68, 0.0, 21.7]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.519452
[ 2, 1, 0 ]
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0.519452
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.106504
[ 1, 0, 1 ]
{"shift": 0.098, "top": true, "sites_coords": [[-0.0, 3.53, 23.07]]}
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93,357
-0.106504
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-3.477
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.93912
[ 2, 2, 1 ]
{"shift": 0.05, "top": false, "sites_coords": [[-0.76, 8.39, 19.68]]}
[]
[]
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[]
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[]
[]
[]
93,361
0.93912
-56.771689
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.346284
[ 2, 1, 1 ]
{"shift": 0.083, "top": true, "sites_coords": [[0.17, 3.94, 24.48]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.408254
[ 2, 2, 1 ]
{"shift": 0.025, "top": true, "sites_coords": [[5.02, 2.3, 19.49]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.999192
[ 0, 2, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[7.11, 1.28, 17.83]]}
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93,423
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.187379
[ 1, 1, 1 ]
{"shift": 0.079, "top": false, "sites_coords": [[2.46, 12.66, 16.01]]}
[]
[]
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[ -21.86558764 ]
[]
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[ -3.477 ]
[]
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[]
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[]
[]
[]
93,463
0.187379
-21.865588
-3.477
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.505524
[ 2, 2, 1 ]
{"shift": 0.1, "top": true, "sites_coords": [[5.32, 12.42, 19.9]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.19671
[ 1, 0, 2 ]
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93,493
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.44062
[ 1, 0, 0 ]
{"shift": 0.149, "top": true, "sites_coords": [[5.94, 6.96, 23.04]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.169185
[ 1, 2, 0 ]
{"shift": 0.114, "top": true, "sites_coords": [[9.75, 8.06, 19.42]]}
[]
[]
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[ -344.01767771 ]
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[]
[]
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93,503
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.348534
[ 0, 1, 1 ]
{"shift": 0.136, "top": false, "sites_coords": [[2.94, 2.64, 20.49]]}
[]
[]
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[ -287.63140539 ]
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93,519
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.34364
[ 1, 2, 0 ]
{"shift": 0.1, "top": true, "sites_coords": [[8.35, 3.14, 25.31]]}
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[ -201.14762339 ]
[]
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[]
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[]
[]
93,558
0.34364
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.968896
[ 2, 1, 0 ]
{"shift": 0.122, "top": false, "sites_coords": [[10.64, 14.37, 23.32]]}
[]
[]
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93,583
0.968896
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.063687
[ 1, 0, 1 ]
{"shift": 0.16, "top": true, "sites_coords": [[6.95, 7.44, 27.69]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.293811
[ 1, 0, 0 ]
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0.293811
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.252933
[ 2, 1, 0 ]
{"shift": 0.056, "top": false, "sites_coords": [[9.37, 10.68, 19.4]]}
[]
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93,757
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.425924
[ 2, 0, 1 ]
{"shift": 0.125, "top": false, "sites_coords": [[2.67, 1.12, 18.59]]}
[]
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[ -244.29255551 ]
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93,823
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.407409
[ 1, 0, 1 ]
{"shift": 0.089, "top": true, "sites_coords": [[6.96, 6.62, 24.9]]}
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[ -373.91501104 ]
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[]
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[]
93,864
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
2.141236
[ 1, 0, 2 ]
{"shift": 0.048, "top": false, "sites_coords": [[7.86, 0.53, 20.31]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.366827
[ 1, 0, 1 ]
{"shift": 0.116, "top": false, "sites_coords": [[1.68, 10.46, 17.15]]}
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93,967
0.366827
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.514318
[ 1, 0, -2 ]
{"shift": 0.006, "top": false, "sites_coords": [[4.78, 3.38, 31.39]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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94,179
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.243747
[ 1, 1, 0 ]
{"shift": 0.211, "top": false, "sites_coords": [[15.68, 9.01, 24.18]]}
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94,182
0.243747
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-1.22182
[ 1, 1, 1 ]
{"shift": 0.062, "top": true, "sites_coords": [[5.45, 5.78, 17.58]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.486318
[ 0, 1, 0 ]
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94,225
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.546678
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[6.68, 0.53, 18.16]]}
[]
[]
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[ -480.1588639 ]
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[]
[]
94,253
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.321735
[ 1, 1, -1 ]
{"shift": 0.116, "top": true, "sites_coords": [[1.89, 3.16, 20.03]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.355777
[ 0, 0, 1 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.833799
[ 0, 1, 2 ]
{"shift": 0.058, "top": true, "sites_coords": [[4.68, 1.08, 19.93]]}
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94,369
0.833799
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.653377
[ 1, 1, 2 ]
{"shift": 0.2, "top": true, "sites_coords": [[3.82, 15.26, 20.77]]}
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94,384
-0.653377
-403.769253
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-407.89963
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.708633
[ 2, 2, 1 ]
{"shift": 0.05, "top": true, "sites_coords": [[9.93, 8.27, 24.16]]}
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[]
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94,386
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.125568
[ 2, 1, -1 ]
{"shift": 0.022, "top": true, "sites_coords": [[0.42, 4.38, 16.44]]}
[]
[]
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[ -155.9082034 ]
[]
[]
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[]
[]
[]
[]
[]
94,387
-0.125568
-155.908203
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.416959
[ 2, 2, 1 ]
{"shift": 0.03, "top": true, "sites_coords": [[2.52, 10.48, 17.21]]}
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.331502
[ 2, 1, 2 ]
{"shift": 0.089, "top": true, "sites_coords": [[14.98, 5.73, 34.28]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.243769
[ 1, 2, 2 ]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.38112
[ 0, 0, 1 ]
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94,503
0.38112
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.516662
[ 1, 1, 0 ]
{"shift": 0.125, "top": true, "sites_coords": [[5.76, 5.98, 20.83]]}
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94,558
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
1.585456
[ 2, 2, 1 ]
{"shift": 0.03, "top": false, "sites_coords": [[-2.32, 18.23, 20.25]]}
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94,620
1.585456
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.518449
[ 2, 1, 1 ]
{"shift": 0.074, "top": true, "sites_coords": [[3.12, 12.1, 22.38]]}
[]
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94,623
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.308501
[ 1, 2, 1 ]
{"shift": 0.176, "top": true, "sites_coords": [[4.17, 3.11, 17.54]]}
[]
[]
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[]
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[]
94,629
-0.308501
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.006851
[ 1, 0, 2 ]
{"shift": 0.059, "top": true, "sites_coords": [[2.22, 17.35, 13.98]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.577753
[ 1, 0, 0 ]
{"shift": 0.25, "top": false, "sites_coords": [[0.0, 2.29, 18.45]]}
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[]
94,651
0.577753
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.298339
[ 2, 2, 1 ]
{"shift": 0.02, "top": false, "sites_coords": [[1.03, 17.09, 18.78]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.8078
[ 1, 0, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[0.94, 2.81, 16.86]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.298455
[ 1, 1, 0 ]
{"shift": 0.5, "top": true, "sites_coords": [[2.2, 4.27, 17.18]]}
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94,812
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.230188
[ 2, 1, 0 ]
{"shift": 0.021, "top": false, "sites_coords": [[-1.58, 8.8, 23.27]]}
[]
[]
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[]
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94,816
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.353781
[ 2, 1, 1 ]
{"shift": 0.313, "top": true, "sites_coords": [[7.62, 0.97, 21.19]]}
[]
[]
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94,831
0.353781
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.238285
[ 2, 1, 1 ]
{"shift": 0.093, "top": false, "sites_coords": [[8.32, 11.4, 22.42]]}
[]
[]
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.328341
[ 2, 1, 2 ]
{"shift": 0.111, "top": false, "sites_coords": [[6.84, 12.6, 20.31]]}
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.067217
[ 1, 1, 1 ]
{"shift": 0.094, "top": true, "sites_coords": [[10.93, 1.39, 18.4]]}
[]
[]
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