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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.39385 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.62529 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.997302 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.18993 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.166426 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.870171 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.750986 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.815682 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.022588 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.83988 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.889698 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.155489 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.208232 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.366063 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.320125 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.131936 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.435965 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.401171 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.734512 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.130516 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.120386 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.00804 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.615163 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.505599 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 1.382464 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.15011 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.07402 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.882114 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.282637 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.364541 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.455939 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.709006 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.176564 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.564355 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.420044 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 1.419494 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.990126 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.741615 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.539132 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 1.185361 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.126653 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.153774 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 3.949761 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.609511 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.86735 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.586514 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.641194 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.468065 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.191817 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.12954 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.893313 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.49594 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.493994 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.217085 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.177869 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.140706 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.925412 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.557448 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.42384 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.365038 | [
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1
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.270821 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.111016 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.153828 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.821631 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.768462 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.108461 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.177393 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.39546 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.73775 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.33796 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 4.987188 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.927592 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.422388 | [
1,
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2.6... | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.169797 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.926078 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.981282 | [
1,
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.373053 | [
1,
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1
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[
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1.96199336... | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.370832 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.929441 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.081999 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -0.736937 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.890908 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.025056 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.549333 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.900235 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.120493 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.225252 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.158034 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -2.408749 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.605153 | [
1,
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1
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.029716 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | -1.210914 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.509177 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.108214 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 2.245356 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.041843 | [
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CatalysisHub-MamunHighT2019 | H2O(g) + * -> H2O* | -0.214631 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.300394 | [
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CatalysisHub-MamunHighT2019 | 0.5N2(g) + * -> N* | 0.054001 | [
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CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.829806 | [
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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.