publication string | reaction_energy float64 | other_structure list | other_structure_energy list | reactant_slab list | reactant_slab_energy list | product_slab list | product_slab_energy list | reactant_molecule list | reactant_molecule_energy list | product_molecule list | product_molecule_energy list | reactant_adslab list | reactant_adslab_energy list | product_adslab list | product_adslab_energy list | reactant_other list | reactant_other_energy list | product_other list | product_other_energy list | equation string | miller_index list | sites dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
oc20-is2re_all_val_ood_both_data | -1.500569 | [] | [] | [
{
"cartesian_site_positions": [
[
1.92330404,
7.87954355,
9.77448729
],
[
0,
7.87954355,
11.6977913
],
[
0,
1.80479304,
11.69779122
],
[
1.92330404,
1.80479304,
13.62109522
... | [
-454.36349932
] | [] | [] | [
{
"cartesian_site_positions": [
[
1.9872013330459593,
13.511098861694338,
13.8254919052124
],
[
2.091707944869995,
14.543964385986328,
13.56632614135742
],
[
2.6814393997192383,
12.986950874328613,
14.947856903... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.9233040809631348,
7.879543781280518,
9.774487495422362
],
[
0,
7.879543781280518,
11.697791099548338
],
[
0,
1.8047930002212524,
11.697791099548338
],
[
1... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
1,
0,
2
] | {
"shift": 0.434,
"sites_coords": [
[
1.99,
13.51,
13.83
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -2.846116 | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.42588204,
12.52862105
],
[
-0.00000555,
0.56074426,
21.36680872
],
[
0,
8.83452341,
13.82336222
],
[
-0.00000111,
7.92438794,
18.337199... | [
-791.38029269
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.928621768951416,
3.9246103763580322,
21.444849014282227
],
[
4.928621768951416,
4.7269606590271,
22.15275764465332
],
[
4.928621768951416,
2.5786073207855225,
21.897260665893... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.42588210105896,
12.528620719909668
],
[
-0.00021562373149208724,
0.5620506405830383,
21.37084197998047
],
[
0,
8.83452320098877,
13.823362350463867
],
[
... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
2,
2,
1
] | {
"shift": 0.025,
"sites_coords": [
[
4.93,
3.92,
21.44
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -3.857915 | [] | [] | [
{
"cartesian_site_positions": [
[
1.68654199,
3.74473451,
17.35975347
],
[
0.00000213,
1.77940437,
19.40156134
],
[
-2e-7,
9.32118919,
21.7314306
],
[
1.68654199,
7.26821328,
... | [
-271.92878891
] | [] | [] | [
{
"cartesian_site_positions": [
[
8.432709693908691,
3.639407634735108,
21.957584381103516
],
[
8.432709693908691,
4.749117374420166,
21.154188156127933
],
[
8.432709693908691,
2.529697895050049,
22.76098060607... | [
-25.968
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.68654203414917,
3.744734525680542,
17.359752655029297
],
[
-0.15268675982952118,
1.6281062364578247,
19.680044174194336
],
[
0.026253387331962585,
9.321601867675781,
21.68683... | [] | [] | [] | [] | [] | HNO2gas + star -> HNO2star | [
0,
1,
1
] | {
"shift": 0.134,
"sites_coords": [
[
8.43,
4.75,
21.15
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -1.805573 | [] | [] | [
{
"cartesian_site_positions": [
[
0.56041078,
5.51451477,
22.03763784
],
[
0.51825351,
9.7907981,
19.72534691
],
[
0.51010126,
1.25866163,
19.68466113
],
[
7.81892664,
2.72787286,
... | [
-626.79476766
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.3841567039489746,
9.557630538940428,
24.761943817138672
],
[
4.1235480308532715,
9.423685073852537,
23.616403579711914
],
[
2.6447653770446777,
9.691576004028319,
25.90748214... | [
-25.968
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.585298180580139,
5.478638172149657,
22.048234939575195
],
[
0.51825350522995,
9.790798187255858,
19.7253475189209
],
[
0.5093674659729004,
1.243430495262146,
19.6927394866943... | [] | [] | [] | [] | [] | HNO2gas + star -> HNO2star | [
2,
1,
0
] | {
"shift": 0.025,
"sites_coords": [
[
4.12,
9.42,
23.62
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -1.845025 | [] | [] | [
{
"cartesian_site_positions": [
[
1.82913006,
3.8082127,
21.38412416
],
[
1.82913006,
9.52053192,
24.68213333
],
[
1.82873453,
15.2682818,
28.15418483
],
[
1.82913006,
0.44075432,
... | [
-1194.45335448
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.821996212005615,
8.214455604553223,
28.755634307861328
],
[
7.722400188446045,
9.004245758056642,
29.39337348937988
],
[
7.74704360961914,
7.260703086853027,
29.1093845367431... | [
-15.036999999999999
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.8291300535202026,
3.8082127571105957,
21.38412475585937
],
[
1.8291300535202026,
9.52053165435791,
24.682132720947266
],
[
1.8283082246780396,
15.280132293701172,
28.14611244... | [] | [] | [] | [] | [] | H2Ngas + star -> H2Nstar | [
2,
1,
0
] | {
"shift": 0.303,
"sites_coords": [
[
7.82,
8.21,
28.76
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -2.361652 | [] | [] | [
{
"cartesian_site_positions": [
[
-14.48882982,
5.15078362,
28.22157451
],
[
-5.25030357,
5.30044994,
24.99993274
],
[
9.00837216,
1.22681256,
24.96652469
],
[
-0.26821745,
1.2351525... | [
-413.70581046
] | [] | [] | [
{
"cartesian_site_positions": [
[
-4.358352184295652,
5.011666297912598,
29.761083602905273
],
[
-4.3453593254089355,
3.5474100112915044,
30.16874122619629
],
[
-4.4293785095214835,
5.624626636505127,
30.635231... | [
-39.403
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
-14.483262062072754,
5.161381721496582,
28.208646774291992
],
[
-5.258478164672849,
5.28481388092041,
25.013620376586914
],
[
9.008453369140625,
1.2351309061050417,
24.95114898... | [] | [] | [] | [] | [] | C2H3O2gas + star -> C2H3O2star | [
1,
2,
2
] | {
"shift": 0.1,
"sites_coords": [
[
-4.35,
3.55,
30.17
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | 0.546287 | [] | [] | [
{
"cartesian_site_positions": [
[
-1.14207704,
5.9699042,
12.32939747
],
[
0.85611355,
6.38603256,
14.03980666
],
[
0.94788063,
0.14410718,
15.45120817
],
[
2.92973025,
0.70728345,
... | [
-281.84531524
] | [] | [] | [
{
"cartesian_site_positions": [
[
8.218052864074707,
1.8678529262542722,
18.372837066650387
],
[
8.345791816711426,
1.4655267000198362,
19.356054306030273
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": ... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
-1.142077088356018,
5.96990442276001,
12.329397201538086
],
[
0.8561135530471803,
6.386032581329345,
14.039806365966797
],
[
0.9478806257247925,
0.1441071778535843,
15.45120811... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
1,
0,
1
] | {
"shift": 0.125,
"sites_coords": [
[
8.22,
1.87,
18.37
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -3.97904 | [] | [] | [
{
"cartesian_site_positions": [
[
1.82639455,
2.10848638,
16.70798892
],
[
3.69758602,
5.1621438,
17.79863966
],
[
2.08236851,
1.32273906,
12.76611797
],
[
3.93181533,
4.42273957,
... | [
-294.80640799
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.452772378921509,
3.0128586292266846,
22.17600440979004
],
[
3.503749370574951,
2.0497214794158936,
21.133810043334957
],
[
3.3735988140106197,
2.575952529907226,
23.577341079... | [
-58.546
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.8116772174835205,
2.1004743576049805,
16.701684951782227
],
[
3.7002432346344,
5.168327331542969,
17.80131340026855
],
[
2.0823686122894287,
1.3227390050888062,
12.7661180496... | [] | [] | [] | [] | [] | CH4Ngas + star -> CH4Nstar | [
1,
0,
1
] | {
"shift": 0.5,
"sites_coords": [
[
3.5,
2.05,
21.13
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | 3.723228 | [] | [] | [
{
"cartesian_site_positions": [
[
0.36059497,
6.02969688,
18.56041148
],
[
0.42917978,
14.77943028,
19.90996822
],
[
1.7130177,
3.92499095,
19.14467534
],
[
0.36974837,
12.47188921,
... | [
-366.99309207
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.438280105590821,
6.307805061340332,
21.145111083984375
],
[
4.381145954132081,
5.840241432189942,
19.8586368560791
],
[
4.495414733886719,
6.7753682136535645,
22.431587219238... | [
-25.968
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.3582683503627776,
6.048777580261231,
18.552249908447266
],
[
0.4266226887702943,
14.781430244445803,
19.91187286376953
],
[
1.7086470127105713,
3.9500288963317876,
19.1394023... | [] | [] | [] | [] | [] | HNO2gas + star -> HNO2star | [
2,
0,
-1
] | {
"shift": 0.188,
"sites_coords": [
[
4.38,
5.84,
19.86
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -1.428259 | [] | [] | [
{
"cartesian_site_positions": [
[
4.27514959,
0,
15.19277348
],
[
4.35360132,
3.54603499,
18.14621318
],
[
0,
5.71227891,
12.14651076
],
[
-0.09995479,
1.89882716,
16.9316833... | [
-302.59593452
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.9547834396362305,
3.657604932785034,
18.529624938964844
],
[
8.15219783782959,
3.6520469188690186,
19.581241607666016
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.2751498222351065,
0,
15.192773818969727
],
[
4.427646160125732,
3.524479627609253,
18.142248153686527
],
[
0,
5.712278842926025,
12.14651107788086
],
[
-0... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
-1,
2
] | {
"shift": 0.062,
"sites_coords": [
[
7.95,
3.66,
18.53
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.190354 | [] | [] | [
{
"cartesian_site_positions": [
[
5.3e-7,
8.92318257,
17.41611152
],
[
2.7e-7,
20.73018155,
14.68128392
],
[
-0.00000327,
17.53793426,
14.68350822
],
[
3.5e-7,
5.34891628,
17... | [
-667.01180864
] | [] | [] | [
{
"cartesian_site_positions": [
[
5.994273662567139,
2.4849424362182617,
19.417177200317383
],
[
5.560775279998779,
2.9326210021972656,
20.286983489990234
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": ... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.14956152439117432,
8.910372734069824,
17.419248580932617
],
[
0.015260554850101471,
20.675432205200195,
14.677464485168457
],
[
-0.0043670013546943665,
17.51883888244629,
14.... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
0,
1
] | {
"shift": 0.22,
"sites_coords": [
[
5.99,
2.48,
19.42
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -0.799527 | [] | [] | [
{
"cartesian_site_positions": [
[
2.20986654,
5.32483306,
19.52928122
],
[
2.20986566,
8.79619529,
17.22419817
],
[
2.20986566,
1.57880425,
14.67246521
],
[
2.20986566,
5.18749982,
... | [
-499.62067978
] | [] | [] | [
{
"cartesian_site_positions": [
[
4.419731140136719,
3.0398347377777095,
20.292125701904297
],
[
4.419731140136719,
3.3917431831359863,
22.65607643127441
],
[
4.419731140136719,
3.248918294906616,
21.6966495513... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
2.151413679122925,
5.396751880645752,
19.529462814331055
],
[
2.2098655700683594,
8.796195030212402,
17.224197387695312
],
[
2.2098655700683594,
1.5788042545318601,
14.67246532... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
2,
1,
1
] | {
"shift": 0.062,
"sites_coords": [
[
4.42,
3.04,
20.29
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.470712 | [] | [] | [
{
"cartesian_site_positions": [
[
5.81811203,
2.44403603,
13.0357275
],
[
7.49837581,
7.09061249,
14.64040931
],
[
5.84213669,
4.23118076,
16.24509146
],
[
8.45021282,
3.97077444,
... | [
-283.68733158
] | [] | [] | [
{
"cartesian_site_positions": [
[
6.162503242492676,
3.754462003707886,
21.623043060302734
],
[
6.275976181030273,
4.7647929191589355,
21.705230712890625
],
[
6.410069942474365,
3.148163318634033,
22.4050369262... | [
-15.036999999999999
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
5.8181118965148935,
2.4440360069274902,
13.035727500915527
],
[
7.498375892639161,
7.090612411499023,
14.640409469604494
],
[
5.842136859893799,
4.231180667877198,
16.245092391... | [] | [] | [] | [] | [] | H2Ngas + star -> H2Nstar | [
2,
1,
1
] | {
"shift": 0.19,
"sites_coords": [
[
6.16,
3.75,
21.62
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -3.635337 | [] | [] | [
{
"cartesian_site_positions": [
[
0.00006403,
2.4108729,
22.99225963
],
[
0,
2.4108701,
19.6045399
],
[
2.4108701,
0,
19.6045399
],
[
2.41087319,
0.00010319,
22.99230225
... | [
-130.95928941
] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2054350376129148,
2.376115083694458,
25.127805709838867
],
[
1.2054350376129148,
1.2054350376129148,
24.324121475219727
],
[
1.2054350376129148,
2.261547565460205,
26.5933341... | [
-58.546
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.018739789724349976,
2.437551498413086,
23.116176605224613
],
[
0,
2.4108700752258296,
19.60453987121582
],
[
2.4108700752258296,
0,
19.60453987121582
],
[
... | [] | [] | [] | [] | [] | CH4Ngas + star -> CH4Nstar | [
1,
0,
0
] | {
"shift": 0.125,
"sites_coords": [
[
1.21,
1.21,
24.32
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.861957 | [] | [] | [
{
"cartesian_site_positions": [
[
11.56782131,
2.44049182,
14.13831918
],
[
11.56782131,
5.69448092,
15.1777946
],
[
6.2210974,
7.32147547,
10.08462819
],
[
6.24851781,
0.8349527,
... | [
-317.0150221
] | [] | [] | [
{
"cartesian_site_positions": [
[
8.929644584655762,
6.219977378845215,
21.361219406127933
],
[
9.044655799865723,
6.754604816436768,
22.280918121337894
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "C... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
11.567821502685547,
2.4404919147491455,
14.13831901550293
],
[
11.567821502685547,
5.694480895996094,
15.177794456481935
],
[
6.221097469329834,
7.321475505828857,
10.084628105... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
2,
1
] | {
"shift": 0.083,
"sites_coords": [
[
8.93,
6.22,
21.36
]
],
"top": true
} |
End of preview. Expand
in Data Studio
- Downloads last month
- 9