Datasets:
Entalpic
/
LeMat-Ads-H-TMS

Dataset card Data Studio Files
xet
Community
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oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
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[]
[]
[]
[]
[]
83,257
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.358979
[ 1, 1, 1 ]
{"shift": 0.093, "top": false, "sites_coords": [[3.64, 1.95, 23.64]]}
[]
[]
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[]
[]
[]
[]
[]
83,653
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.48393
[ 1, 1, 1 ]
{"shift": 0.055, "top": true, "sites_coords": [[5.11, 5.43, 21.98]]}
[]
[]
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[]
[]
[ { "cartesian_site_positions": [ [ 5.105432510375977, 5.426714897155762, 21.977407455444336 ] ], "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": [ [ 11.08511734008789, 0, 2.849153757095337 ], [ 2.5458056926727295, 11.59499740600586, 5.097089767456055 ], [ 0, 0, 31.94745445251465 ] ], "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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88,608
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.361724
[ 1, 0, -1 ]
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[]
[]
[]
[]
[]
89,053
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.5851
[ 2, 1, 2 ]
{"shift": 0.057, "top": true, "sites_coords": [[13.41, 8.23, 28.25]]}
[]
[]
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[ -561.42218313 ]
[]
[]
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[ -3.477 ]
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[]
[]
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[]
[]
[]
[]
[]
90,797
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
oc20-is2re_all_val_ood_cat_data
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[]
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[]
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92,733
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
0.465367
[ 1, 1, 0 ]
{"shift": 0.134, "top": true, "sites_coords": [[-2.63, 12.01, 21.69]]}
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[]
[]
[]
[]
[]
95,087
oc20-is2re_all_val_ood_cat_data
Hgas + star -> Hstar
-0.15336
[ 1, 0, 0 ]
{"shift": 0.5, "top": true, "sites_coords": [[0.53, 9.32, 20.7]]}
[]
[]
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[ -433.16302019 ]
[]
[]
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[ -3.477 ]
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[]
[]
[]
[]
[]
100,222
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.305602
[ 2, 1, -2 ]
{"shift": 0.231, "top": true, "sites_coords": [[10.42, 6.02, 22.81]]}
[]
[]
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[ -103.83846341 ]
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[ -3.477 ]
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[]
[]
[]
[]
[]
109,013
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.406774
[ 2, -1, 2 ]
{"shift": 0.165, "top": true, "sites_coords": [[12.16, 1.78, 18.63]]}
[]
[]
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[]
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[ -3.477 ]
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[]
[]
[]
[]
[]
109,538
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.699621
[ 1, 2, -2 ]
{"shift": 0.042, "top": false, "sites_coords": [[3.32, 1.9, 14.8]]}
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109,914
oc20-is2re_100k_train_data
Hgas + star -> Hstar
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[]
[]
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114,984
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.650806
[ 0, 0, 1 ]
{"shift": 0.124, "top": false, "sites_coords": [[1.66, 4.18, 37.98]]}
[]
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[]
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115,137
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.644222
[ 2, 0, 1 ]
{"shift": 0.125, "top": true, "sites_coords": [[2.07, 7.75, 16.41]]}
[]
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115,981
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.194193
[ 1, 0, -1 ]
{"shift": 0.124, "top": true, "sites_coords": [[10.02, 9.54, 25.06]]}
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119,661
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.802775
[ 2, 1, 1 ]
{"shift": 0.333, "top": true, "sites_coords": [[8.54, 4.73, 21.87]]}
[]
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[ -380.00606383 ]
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[ -3.477 ]
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[]
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[]
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121,314
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.373163
[ 2, -1, 2 ]
{"shift": 0.0, "top": true, "sites_coords": [[4.21, 8.96, 24.72]]}
[]
[]
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121,714
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.016229
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[]
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121,858
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.087052
[ 1, 1, 1 ]
{"shift": 0.1, "top": true, "sites_coords": [[7.71, 1.99, 19.23]]}
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128,057
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.752636
[ 1, 1, 2 ]
{"shift": 0.125, "top": false, "sites_coords": [[1.2, 4.42, 22.86]]}
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[]
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130,378
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.288684
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{"shift": 0.952, "top": true, "sites_coords": [[5.71, 10.27, 18.97]]}
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[]
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132,125
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.024102
[ 1, 2, -1 ]
{"shift": 0.131, "top": false, "sites_coords": [[5.79, 1.62, 19.35]]}
[]
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[]
[]
[]
[]
[]
134,100
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.072944
[ 2, 1, 1 ]
{"shift": 0.166, "top": true, "sites_coords": [[0.73, 12.93, 25.48]]}
[]
[]
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[]
[]
[]
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134,217
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.691701
[ 1, 2, 1 ]
{"shift": 0.033, "top": false, "sites_coords": [[4.08, 9.08, 25.3]]}
[]
[]
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[]
[]
[]
[]
[]
134,530
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.374052
[ 2, 0, 1 ]
{"shift": 0.0, "top": true, "sites_coords": [[8.69, 14.71, 25.14]]}
[]
[]
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[]
[]
[]
[]
[]
135,522
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.216916
[ 1, 1, -1 ]
{"shift": 0.033, "top": false, "sites_coords": [[3.74, 8.06, 25.04]]}
[]
[]
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[ -94.38079233 ]
[]
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[]
[]
[]
[]
[]
139,859
oc20-is2re_100k_train_data
Hgas + star -> Hstar
1.079557
[ 2, 1, -2 ]
{"shift": 0.208, "top": true, "sites_coords": [[7.69, 8.3, 25.11]]}
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147,667
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.132354
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147,890
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.087764
[ 0, 0, 1 ]
{"shift": 0.152, "top": true, "sites_coords": [[5.32, 3.72, 14.99]]}
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147,945
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.076323
[ 1, 1, 2 ]
{"shift": 0.055, "top": true, "sites_coords": [[8.25, 7.96, 20.81]]}
[]
[]
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149,464
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.055522
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{"shift": 0.265, "top": false, "sites_coords": [[0.65, 0.7, 20.46]]}
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152,668
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.199697
[ 2, 1, 0 ]
{"shift": 0.076, "top": false, "sites_coords": [[4.92, 4.76, 23.76]]}
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[]
[]
[]
[]
[]
153,009
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.475359
[ 0, 1, 1 ]
{"shift": 0.214, "top": true, "sites_coords": [[7.59, 3.13, 36.13]]}
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[]
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[]
153,380
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.797441
[ 1, 2, 1 ]
{"shift": 0.022, "top": false, "sites_coords": [[10.22, 4.41, 18.69]]}
[]
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153,524
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.041287
[ 1, 0, 0 ]
{"shift": 0.167, "top": true, "sites_coords": [[8.34, 9.76, 17.41]]}
[]
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154,038
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.12811
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154,834
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.324612
[ 1, 1, 1 ]
{"shift": 0.104, "top": true, "sites_coords": [[6.76, 10.84, 31.88]]}
[]
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[]
[]
[]
[]
[]
156,034
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.820839
[ 2, 1, -2 ]
{"shift": 0.049, "top": true, "sites_coords": [[12.65, 4.49, 24.94]]}
[]
[]
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157,463
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.650639
[ 0, 0, 1 ]
{"shift": 0.037, "top": true, "sites_coords": [[6.7, 12.06, 29.74]]}
[]
[]
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[]
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[]
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159,602
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.514921
[ 2, 1, 1 ]
{"shift": 0.15, "top": true, "sites_coords": [[3.91, 9.97, 18.79]]}
[]
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[]
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161,036
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.134671
[ 2, 1, 0 ]
{"shift": 0.063, "top": true, "sites_coords": [[1.31, 6.43, 22.11]]}
[]
[]
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[]
[]
[]
[]
[]
162,207
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.301426
[ 2, 1, 2 ]
{"shift": 0.126, "top": true, "sites_coords": [[11.78, 7.87, 21.82]]}
[]
[]
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[]
[]
[]
[]
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164,312
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.043158
[ 1, 1, 0 ]
{"shift": 0.25, "top": true, "sites_coords": [[1.89, 8.23, 18.87]]}
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164,658
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.324879
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{"shift": 0.169, "top": true, "sites_coords": [[1.25, 1.49, 21.02]]}
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165,227
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-4.481292
[ 2, 1, 1 ]
{"shift": 0.044, "top": true, "sites_coords": [[0.59, 0.78, 20.51]]}
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165,330
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.553449
[ 2, 1, -2 ]
{"shift": 0.029, "top": true, "sites_coords": [[8.48, 6.94, 20.71]]}
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165,412
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.165292
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{"shift": 0.173, "top": false, "sites_coords": [[2.04, 9.01, 22.97]]}
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[]
[]
[]
[]
[]
165,845
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.528544
[ 0, 2, 1 ]
{"shift": 0.087, "top": false, "sites_coords": [[6.07, 15.96, 15.62]]}
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168,304
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.376053
[ 2, 1, 1 ]
{"shift": 0.027, "top": false, "sites_coords": [[8.77, 3.31, 23.74]]}
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174,356
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.781376
[ 0, 1, 2 ]
{"shift": 0.01, "top": true, "sites_coords": [[2.84, 7.06, 24.36]]}
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[]
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177,088
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.425301
[ 2, 1, 1 ]
{"shift": 0.128, "top": true, "sites_coords": [[10.07, 6.78, 21.43]]}
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177,979
oc20-is2re_100k_train_data
Hgas + star -> Hstar
1.106242
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{"shift": 0.0, "top": true, "sites_coords": [[9.85, 15.29, 20.64]]}
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179,157
oc20-is2re_100k_train_data
Hgas + star -> Hstar
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[]
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179,266
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.633923
[ 2, 1, 2 ]
{"shift": 0.028, "top": false, "sites_coords": [[2.39, 1.24, 23.06]]}
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[]
[]
[]
[]
[]
184,324
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.461808
[ 1, 2, 2 ]
{"shift": 0.064, "top": false, "sites_coords": [[-1.37, 6.73, 18.33]]}
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[]
[]
[]
[]
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184,667
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.561755
[ 1, 0, 1 ]
{"shift": 0.082, "top": false, "sites_coords": [[4.8, 9.13, 19.81]]}
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185,685
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.562409
[ 0, 2, 1 ]
{"shift": 0.147, "top": false, "sites_coords": [[11.4, 6.45, 33.83]]}
[]
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[]
[]
[]
[]
[]
185,840
oc20-is2re_100k_train_data
Hgas + star -> Hstar
0.062774
[ 1, 1, 1 ]
{"shift": 0.012, "top": false, "sites_coords": [[-0.04, 6.68, 22.6]]}
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193,013
oc20-is2re_100k_train_data
Hgas + star -> Hstar
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195,259
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.692352
[ 1, 1, 1 ]
{"shift": 0.193, "top": true, "sites_coords": [[1.81, 1.57, 21.07]]}
[]
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[]
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[]
[]
[]
195,488
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.337483
[ 2, 1, 2 ]
{"shift": 0.899, "top": true, "sites_coords": [[4.06, 3.67, 20.12]]}
[]
[]
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[ -202.60630132 ]
[]
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195,598
oc20-is2re_100k_train_data
Hgas + star -> Hstar
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[]
[]
[]
[]
[]
196,209
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-1.221005
[ 2, -1, 2 ]
{"shift": 0.024, "top": false, "sites_coords": [[6.51, 8.02, 19.04]]}
[]
[]
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[ -218.17670718 ]
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[]
[]
[]
[]
[]
196,840
oc20-is2re_100k_train_data
Hgas + star -> Hstar
1.99546
[ 2, 2, 1 ]
{"shift": 0.126, "top": false, "sites_coords": [[0.0, 4.92, 27.26]]}
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[]
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200,486
oc20-is2re_100k_train_data
Hgas + star -> Hstar
-0.4581
[ 2, 1, 2 ]
{"shift": 0.029, "top": true, "sites_coords": [[4.47, 12.23, 17.57]]}
[]
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205,074
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.125278
[ 2, 1, 0 ]
{"shift": 0.02, "top": true, "sites_coords": [[10.53, 8.5, 20.75]]}
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233,785
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.021013
[ 2, 1, 1 ]
{"shift": 0.018, "top": false, "sites_coords": [[3.92, 8.08, 19.29]]}
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[]
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234,734
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.13841
[ 1, 1, -1 ]
{"shift": 0.36, "top": true, "sites_coords": [[8.63, 2.62, 18.39]]}
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[]
[]
[]
[]
[]
236,356
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.088048
[ 2, -1, 2 ]
{"shift": 0.046, "top": true, "sites_coords": [[1.43, 6.85, 21.89]]}
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237,111
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.844986
[ 1, 1, 2 ]
{"shift": 0.025, "top": true, "sites_coords": [[8.15, 9.06, 26.12]]}
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[]
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237,221
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.305602
[ 2, 1, -2 ]
{"shift": 0.231, "top": true, "sites_coords": [[10.42, 6.02, 22.81]]}
[]
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[]
[]
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[]
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243,424
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.596439
[ 1, 0, 2 ]
{"shift": 0.263, "top": true, "sites_coords": [[5.14, 7.19, 18.44]]}
[]
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[ -738.99295141 ]
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245,063
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.981162
[ 1, 1, -2 ]
{"shift": 0.413, "top": true, "sites_coords": [[12.4, 1.58, 21.48]]}
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[]
[]
[]
[]
[]
245,898
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.406774
[ 2, -1, 2 ]
{"shift": 0.165, "top": true, "sites_coords": [[12.16, 1.78, 18.63]]}
[]
[]
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[]
[]
[]
[]
[]
248,669
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.288403
[ 1, 2, 2 ]
{"shift": 0.261, "top": true, "sites_coords": [[4.08, 3.78, 20.56]]}
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248,673
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.497859
[ 1, 1, 1 ]
{"shift": 0.417, "top": true, "sites_coords": [[6.94, 0.39, 14.8]]}
[]
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[]
[]
[]
[]
[]
249,800
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.552614
[ 1, 2, 1 ]
{"shift": 0.089, "top": false, "sites_coords": [[4.9, 12.68, 19.16]]}
[]
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[]
[]
[]
[]
[]
251,167
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.093853
[ 2, 0, -1 ]
{"shift": 0.243, "top": true, "sites_coords": [[8.96, 11.71, 21.76]]}
[]
[]
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[]
[]
[]
[]
[]
251,883
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.699621
[ 1, 2, -2 ]
{"shift": 0.042, "top": false, "sites_coords": [[3.32, 1.9, 14.8]]}
[]
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[]
[]
[]
[]
[]
252,435
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.449402
[ 1, 0, 1 ]
{"shift": 0.39, "top": true, "sites_coords": [[8.85, 1.63, 18.32]]}
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[]
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[]
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253,051
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.469898
[ 2, 1, -1 ]
{"shift": 0.177, "top": false, "sites_coords": [[4.49, 2.81, 21.5]]}
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[]
[]
[]
[]
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257,064
oc20-is2re_all_train_data
Hgas + star -> Hstar
-1.935674
[ 0, 0, 1 ]
{"shift": 0.113, "top": false, "sites_coords": [[1.08, 8.77, 22.59]]}
[]
[]
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[]
[]
[]
[]
[]
257,940
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.783097
[ 2, 1, -2 ]
{"shift": 0.038, "top": true, "sites_coords": [[10.51, 3.85, 18.88]]}
[]
[]
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[]
[]
[]
[]
[]
259,057
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.275163
[ 2, 0, 1 ]
{"shift": 0.146, "top": true, "sites_coords": [[4.37, 2.64, 17.71]]}
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259,442
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.254635
[ 1, 1, -1 ]
{"shift": 0.0, "top": true, "sites_coords": [[1.14, 5.24, 19.29]]}
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[]
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[]
[]
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259,712
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.038063
[ 2, 2, 1 ]
{"shift": 0.0, "top": true, "sites_coords": [[3.6, 2.15, 23.79]]}
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259,950
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.417243
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[]
[]
[]
[]
[]
260,205
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.23776
[ 2, 1, 0 ]
{"shift": 0.067, "top": true, "sites_coords": [[9.71, 2.71, 21.08]]}
[]
[]
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262,514
oc20-is2re_all_train_data
Hgas + star -> Hstar
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[ 0, 1, 2 ]
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[]
[]
[]
[]
[]
262,537
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.514804
[ 2, 0, -1 ]
{"shift": 0.364, "top": true, "sites_coords": [[8.98, 7.39, 23.41]]}
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270,742
oc20-is2re_all_train_data
Hgas + star -> Hstar
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270,915
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.298446
[ 1, 0, -1 ]
{"shift": 0.036, "top": false, "sites_coords": [[6.02, 4.7, 24.23]]}
[]
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[]
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[]
[]
[]
270,992
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.709563
[ 1, 0, 0 ]
{"shift": 0.416, "top": false, "sites_coords": [[4.06, 0.05, 21.67]]}
[]
[]
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[ -296.26631335 ]
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[]
[]
[]
[]
[]
273,381
oc20-is2re_all_train_data
Hgas + star -> Hstar
1.482647
[ 2, 1, -1 ]
{"shift": 0.151, "top": true, "sites_coords": [[0.62, 2.74, 20.0]]}
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[]
[]
[]
[]
[]
273,945
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.842654
[ 2, 0, 1 ]
{"shift": 0.102, "top": true, "sites_coords": [[7.66, 17.89, 14.59]]}
[]
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274,998
oc20-is2re_all_train_data
Hgas + star -> Hstar
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275,007
oc20-is2re_all_train_data
Hgas + star -> Hstar
0.438311
[ 1, 0, 1 ]
{"shift": 0.5, "top": true, "sites_coords": [[5.62, 6.99, 17.46]]}
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276,793
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.602385
[ 1, 1, 0 ]
{"shift": 0.309, "top": false, "sites_coords": [[4.72, 3.59, 19.34]]}
[]
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[]
[]
[]
[]
[]
279,452
oc20-is2re_all_train_data
Hgas + star -> Hstar
-0.859692
[ 2, 1, 1 ]
{"shift": 0.049, "top": false, "sites_coords": [[-0.01, 9.84, 19.69]]}
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