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 | [] | [] | [
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],
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oc20-is2re_all_val_ood_both_data | -3.857915 | [] | [] | [
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],
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} |
oc20-is2re_all_val_ood_both_data | -1.805573 | [] | [] | [
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{
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],
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} |
oc20-is2re_all_val_ood_both_data | -1.845025 | [] | [] | [
{
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[
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29.1093845367431... | [
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] | {
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],
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} |
oc20-is2re_all_val_ood_both_data | -2.361652 | [] | [] | [
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{
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[
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] | {
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],
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} |
oc20-is2re_all_val_ood_both_data | 0.546287 | [] | [] | [
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[
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],
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{
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],
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} |
oc20-is2re_all_val_ood_both_data | -3.97904 | [] | [] | [
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23.577341079... | [
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[
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] | {
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],
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} |
oc20-is2re_all_val_ood_both_data | 3.723228 | [] | [] | [
{
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[
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{
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[
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19.1394023... | [] | [] | [] | [] | [] | HNO2gas + star -> HNO2star | [
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] | {
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],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -1.428259 | [] | [] | [
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[
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],
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{
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[
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] | {
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],
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} |
oc20-is2re_all_val_ood_both_data | -1.190354 | [] | [] | [
{
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{
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],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": ... | [
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{
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[
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14.... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
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1
] | {
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],
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} |
oc20-is2re_all_val_ood_both_data | -0.799527 | [] | [] | [
{
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{
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[
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21.6966495513... | [
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{
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[
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14.67246532... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
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1,
1
] | {
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],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.470712 | [] | [] | [
{
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[
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{
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[
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22.4050369262... | [
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{
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],
[
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16.245092391... | [] | [] | [] | [] | [] | H2Ngas + star -> H2Nstar | [
2,
1,
1
] | {
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],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -3.635337 | [] | [] | [
{
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[
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... | [
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{
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[
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26.5933341... | [
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{
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[
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[
... | [] | [] | [] | [] | [] | CH4Ngas + star -> CH4Nstar | [
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0,
0
] | {
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],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.861957 | [] | [] | [
{
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[
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{
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],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "C... | [
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{
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[
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],
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[
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],
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[
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[
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],
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{
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[
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[
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[
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{
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[
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oc20-is2re_all_val_ood_both_data | -0.510655 | [] | [] | [
{
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[
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{
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[
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23.1993331909... | [
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{
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[
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[
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[
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[
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} |
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{
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[
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{
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],
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{
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[
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{
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[
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[
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22.02109... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
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],
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | -2.72303 | [] | [] | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
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[
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | 1.58901 | [] | [] | [
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[
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[
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21.021469116210... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
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[
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[
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{
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[
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[
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oc20-is2re_all_val_ood_both_data | -4.129539 | [] | [] | [
{
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
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[
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[
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oc20-is2re_all_val_ood_both_data | -1.967056 | [] | [] | [
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[
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oc20-is2re_all_val_ood_both_data | -4.398845 | [] | [] | [
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | -0.576451 | [] | [] | [
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[
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[
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[
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[
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{
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[
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],
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oc20-is2re_all_val_ood_both_data | -0.933295 | [] | [] | [
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[
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[
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],
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[
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} |
oc20-is2re_all_val_ood_both_data | -0.95389 | [] | [] | [
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[
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[
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | -1.079614 | [] | [] | [
{
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[
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[
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[
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],
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oc20-is2re_all_val_ood_both_data | -0.784846 | [] | [] | [
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[
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[
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],
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | 0.371724 | [] | [] | [
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[
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[
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],
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oc20-is2re_all_val_ood_both_data | 0.008719 | [] | [] | [
{
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[
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[
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16.2488689422... | [
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{
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[
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oc20-is2re_all_val_ood_both_data | -2.284021 | [] | [] | [
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[
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],
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{
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[
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],
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oc20-is2re_all_val_ood_both_data | -0.679332 | [] | [] | [
{
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[
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[
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30.424438476... | [
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{
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[
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oc20-is2re_all_val_ood_both_data | -0.221017 | [] | [] | [
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[
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[
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[
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],
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} |
oc20-is2re_all_val_ood_both_data | -1.454056 | [] | [] | [
{
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[
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],
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{
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],
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} |
oc20-is2re_all_val_ood_both_data | 0.928988 | [] | [] | [
{
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | -2.578772 | [] | [] | [
{
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[
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],
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{
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[
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oc20-is2re_all_val_ood_both_data | -0.041907 | [] | [] | [
{
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[
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[
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{
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[
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oc20-is2re_all_val_ood_both_data | -4.339084 | [] | [] | [
{
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[
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[
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{
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[
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2,
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1
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} |
oc20-is2re_all_val_ood_both_data | -4.41082 | [] | [] | [
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[
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[
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{
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[
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[
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],
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oc20-is2re_all_val_ood_both_data | -0.445258 | [] | [] | [
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[
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[
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[
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[
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[
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oc20-is2re_all_val_ood_both_data | -0.343259 | [] | [] | [
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[
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[
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[
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15.6553621292114... | [
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{
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[
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oc20-is2re_all_val_ood_both_data | -3.591784 | [] | [] | [
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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] | {
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"sites_coords": [
[
5.7,
10.21,
22.47
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | 0.137029 | [] | [] | [
{
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[
0,
3.14397853,
16.67346401
],
[
-0.00000289,
3.14358414,
21.26164347
],
[
3.14360552,
-1.3e-7,
21.26170714
],
[
3.14397853,
0,
16.67346401
... | [
-55.1189462
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.1439785957336426,
3.1439785957336426,
20.996591567993164
],
[
3.1439785957336426,
4.027324676513672,
21.506591796875
],
[
3.1439785957336426,
2.2606325149536133,
21.506591796... | [
-15.036999999999999
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
3.1439785957336426,
16.673463821411133
],
[
-0.10736787319183348,
3.1427299976348873,
21.491687774658207
],
[
3.1828114986419673,
-0.2971684634685516,
21.409183502197266
... | [] | [] | [] | [] | [] | H2Ngas + star -> H2Nstar | [
1,
0,
0
] | {
"shift": 0.125,
"sites_coords": [
[
3.14,
3.14,
21
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.141953 | [] | [] | [
{
"cartesian_site_positions": [
[
5.60194031,
9.68327601,
19.92775217
],
[
5.35622999,
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23.84259758
],
[
3.23671953,
7.46162022,
15.6506079
],
[
3.136926,
3.72267288,
... | [
-526.64488259
] | [] | [] | [
{
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[
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26.124082565307617
],
[
10.583765983581541,
0.9486406445503235,
27.184371948242184
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive"... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
5.601437568664552,
9.684073448181152,
19.93233871459961
],
[
5.308698654174805,
1.6824123859405518,
23.819856643676754
],
[
3.2367196083068848,
7.461620330810547,
15.6506080627... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
1,
1,
1
] | {
"shift": 0.311,
"sites_coords": [
[
10.64,
0.82,
26.12
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | 3.137702 | [] | [] | [
{
"cartesian_site_positions": [
[
0,
2.04364461,
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],
[
2.04364453,
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17.28196519
],
[
0,
6.13093383,
13.20198084
],
[
2.04364486,
4.08728987,
17.28196583
... | [
-113.07489112
] | [] | [] | [
{
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[
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],
[
1.6767257452011108,
0.36691880226135254,
19.29034996032715
],
[
1.1979840993881226,
0.8456604480743408,
21.94538... | [
-25.968
] | [] | [] | [] | [] | [
{
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[
0,
2.043644666671753,
13.201980590820312
],
[
2.0434377193450928,
0.0000854243480716832,
17.285409927368164
],
[
0,
6.13093376159668,
13.201980590820312
],
[
... | [] | [] | [] | [] | [] | HNO2gas + star -> HNO2star | [
0,
0,
1
] | {
"shift": 0.125,
"sites_coords": [
[
1.68,
0.37,
19.29
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | 1.478865 | [] | [] | [
{
"cartesian_site_positions": [
[
1.71764588,
0,
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],
[
1.71764588,
5.11556393,
21.13627886
],
[
0,
3.62096742,
18.79364308
],
[
0,
2.77381271,
15.83395269
],... | [
-495.0687762
] | [] | [] | [
{
"cartesian_site_positions": [
[
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25.361621856689453
],
[
1.1831952333450317,
6.970345497131348,
27.148431777954098
],
[
1.1831952333450317,
7.614549160003662,
26.42324066... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.7176458835601807,
0,
16.602418899536133
],
[
1.7176458835601807,
5.115563869476318,
21.136278152465817
],
[
0,
3.6209673881530757,
18.793643951416016
],
[
... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
1,
0,
-1
] | {
"shift": 0.152,
"sites_coords": [
[
1.18,
8.56,
25.36
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -0.002462 | [] | [] | [
{
"cartesian_site_positions": [
[
11.14156153,
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18.01495949
],
[
16.31077101,
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20.09394266
],
[
1.55206363,
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14.91708321
],
[
6.31797349,
3.5225724,
... | [
-359.14207214
] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2717578411102297,
0.4289954602718353,
18.926481246948242
],
[
0.8026697039604187,
0.1004120334982872,
19.830301284790043
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive"... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
11.149444580078127,
5.949190139770508,
18.001922607421875
],
[
16.360002517700195,
4.74708890914917,
20.096923828125004
],
[
1.5520635843276978,
1.1070941686630247,
14.91708278... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
1,
2
] | {
"shift": 0.1,
"sites_coords": [
[
1.27,
0.43,
18.93
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -0.507551 | [] | [] | [
{
"cartesian_site_positions": [
[
0.14311719,
6.2157124,
8.87192532
],
[
6.79536808,
6.2157124,
8.87192512
],
[
3.46924264,
5.23465894,
8.87192508
],
[
10.12149353,
5.23465894,
... | [
-520.97757265
] | [] | [] | [
{
"cartesian_site_positions": [
[
3.482261896133423,
4.524374008178712,
19.11876106262207
],
[
3.482261896133423,
4.524374008178712,
20.188762664794922
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "C1... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.1431171894073486,
6.215712547302247,
8.871925354003906
],
[
6.795368194580077,
6.215712547302247,
8.871925354003906
],
[
3.469242572784424,
5.234658718109132,
8.8719253540039... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
1,
2
] | {
"shift": 0.035,
"sites_coords": [
[
3.48,
4.52,
19.12
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -0.536176 | [] | [] | [
{
"cartesian_site_positions": [
[
7.02534823,
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19.17570583
],
[
2.72170236,
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18.35196749
],
[
5.22835207,
4.75328011,
17.36127534
],
[
0.25429078,
4.77649464,
... | [
-277.24698557
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.241193771362305,
4.251131057739258,
18.644895553588867
],
[
6.760094642639159,
4.7333173751831055,
20.93577766418457
],
[
6.955352306365967,
4.537618160247803,
20.00600624084... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
7.450490951538087,
-0.06512132287025452,
19.760221481323242
],
[
2.765194892883301,
0.8085290789604188,
18.335725784301758
],
[
5.151260852813721,
4.8097052574157715,
17.335065... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
2,
1,
1
] | {
"shift": 0,
"sites_coords": [
[
7.24,
4.25,
18.64
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -1.849274 | [] | [] | [
{
"cartesian_site_positions": [
[
-3.65405845,
8.43868639,
23.87031411
],
[
-0.04026948,
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23.81076056
],
[
0,
6.32901476,
23.87031395
],
[
3.71860585,
0.04667623,
... | [
-886.9149459
] | [] | [] | [
{
"cartesian_site_positions": [
[
-1.417580485343934,
9.322861671447752,
29.360393524169922
],
[
-1.1702885627746589,
10.08236503601074,
30.072362899780273
],
[
-1.2130707502365121,
7.954878330230713,
29.681634... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
-3.654058456420899,
8.43868637084961,
23.87031364440918
],
[
-0.056970644742250484,
2.0597233772277828,
23.810647964477536
],
[
-4.824964365356512e-16,
6.329014778137206,
23.87... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
1,
0,
2
] | {
"shift": 0.023,
"sites_coords": [
[
-1.42,
9.32,
29.36
]
],
"top": false
} |
oc20-is2re_all_val_ood_both_data | -0.197088 | [] | [] | [
{
"cartesian_site_positions": [
[
8.17239568,
7.10252995,
24.4098727
],
[
4.06161869,
0.17150767,
24.0926437
],
[
8.17239568,
2.33413984,
21.03811171
],
[
4.04284871,
4.71833489,
... | [
-240.99953745
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.5278496742248535,
7.15026044845581,
26.950698852539062
],
[
7.339632987976075,
7.564050197601318,
27.919332504272464
]
],
"chemical_formula_anonymous": "AB",
"chemical_formula_descriptive": "C... | [
-10.759
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
8.172395706176758,
7.102530002593993,
24.40987205505371
],
[
4.01703405380249,
0.07780737429857254,
24.11849021911621
],
[
8.172395706176756,
2.334139823913574,
21.038112640380... | [] | [] | [] | [] | [] | CHgas + star -> CHstar | [
2,
2,
1
] | {
"shift": 0.088,
"sites_coords": [
[
7.53,
7.15,
26.95
]
],
"top": true
} |
oc20-is2re_all_val_ood_both_data | -0.916349 | [] | [] | [
{
"cartesian_site_positions": [
[
2.35308787,
10.60106394,
13.90482428
],
[
2.35308787,
3.14537063,
17.19980646
],
[
2.35308787,
4.07733235,
12.58683166
],
[
2.35308759,
9.68218389,
... | [
-420.27143401
] | [] | [] | [
{
"cartesian_site_positions": [
[
7.059263706207275,
10.99792766571045,
20.11799430847168
],
[
7.059263706207275,
11.800277709960938,
20.825902938842773
],
[
7.059263706207275,
9.651924133300781,
20.57040596008... | [
-17.963
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
2.353087902069092,
10.60106372833252,
13.904824256896973
],
[
2.353087902069092,
3.1453707218170166,
17.199806213378906
],
[
2.353087902069092,
4.077332496643066,
12.5868320465... | [] | [] | [] | [] | [] | CHOgas + star -> CHOstar | [
2,
2,
1
] | {
"shift": 0.025,
"sites_coords": [
[
7.06,
11,
20.12
]
],
"top": true
} |
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