publication string | equation string | reaction_energy float64 | miller_index list | sites string | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.481693 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -0.283194 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 1.638302 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.146738 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.622187 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 1.441175 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.425581 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.348876 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.724704 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -1.154886 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.904408 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.068862 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -2.136618 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.528846 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.737186 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.676948 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.571919 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.387641 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.206086 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.415435 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.757353 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.60412 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.743992 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -1.119346 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -3.59505 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.097429 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.589209 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.743055 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.541027 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.779028 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.308933 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.792266 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.37423 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.5759 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.889579 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.171024 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.527599 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -1.05124 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -0.039371 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.669568 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -2.66846 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -1.913608 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.965184 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -0.102541 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -1.138706 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.735198 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.145704 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.881063 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.964477 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 0.881116 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.021879 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -2.269942 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -0.627557 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -2.133539 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -1.989963 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -2.008297 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -1.848606 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -1.910511 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.348515 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 0.657298 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.032235 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 0.532035 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.184721 | [
0,
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1
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.240012 | [
0,
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 1.251594 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -1.259474 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.477978 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -1.896106 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.810391 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.29281 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.630291 | [
1,
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1
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.685585 | [
1,
0,
1
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.809214 | [
1,
0,
1
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.095781 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.666043 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 1.958571 | [
1,
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1
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.335075 | [
1,
1,
1
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{
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.915731 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.861169 | [
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Subsets and Splits
Select Equations Starting with N
Retrieves all rows from the train dataset where the equation starts with the letter 'N', providing basic filtering with limited analytical value.
Train Data with Nitrogen Molecules
The query retrieves records where the reactant molecule contains nitrogen, providing a basic filter on chemical formulas.
Select Equations Starting with N
Retrieves the first 100 equations starting with 'N', providing a basic sample of a specific subset of the data.