Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C4H4N2O2 | C2H2NO | A2B2CD | [
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| [
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| 4 | 12 | [
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| null | []
| null | null | null | -11,266.66363 | null | 2.047409 | 4.261907 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:15:17 | 9015750757758891279146400674160456440843477496074733590776920567004375229499558460016894392685708115254903948732725868006048049563037265534622706290321230 | PO_9015750757758891279146400 | null | null | null | [
"uracil"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:49 | 1000024819007208025173085511486798769622883246414999955826210611327562732129555451144801254446364626306738470454757213865338484457153370676968528461085 | CO_1000024819007208025173085 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
H2O | H2O | A2B | [
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| [
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| [
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| 2 | 3 | [
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| null | []
| null | null | null | -2,075.464455 | null | 1.116013 | 1.470421 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:20 | 7059629413663700541173634169428423740970230379922125593650592051821657045331882818975322055008609422442403518328608626217419781904355597624491247176156170 | PO_7059629413663700541173634 | null | null | null | [
"water"
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| [
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| 2023-12-02T05:59:03 | 10000494180432949042667500464432876321968822065271199743848592822685743845479179636688895146724034457399551556760537048561300477628547111225890936245989608 | CO_1000049418043294904266750 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| [
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| 4 | 12 | [
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| null | []
| null | null | null | -11,266.945116 | null | 1.261252 | 2.95858 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:51:40 | 3385339518444026225353473377109211918313934894112875857800204607822959070468204937154644190369499319250071261757218950153366387218706173213579602830980007 | PO_3385339518444026225353473 | null | null | null | [
"uracil"
]
| [
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| 2023-12-02T05:58:49 | 10000765662412182925141844658513444975421342355435843431793929877548729760630717100231066264086561831912595532469624670476490472614373197501787580724063755 | CO_1000076566241218292514184 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| 3 | 9 | [
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| null | []
| null | null | null | -4,209.65988 | null | 1.890084 | 3.958053 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:13:50 | 6723568915356023626816724006101325087763076392125788857110776019232475963294770318380084595276078322269728871041206800932925477034619054717624813992167100 | PO_6723568915356023626816724 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:59 | 10001363451196815405971670846381717164517819687047273338224109325725432246508505891383172867366919323122153467539323520854428607673573616087245612786777482 | CO_1000136345119681540597167 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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]
| [
0
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| 2023 | [
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]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 3 | 9 | [
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| null | []
| null | null | null | -4,209.559398 | null | 1.482976 | 2.237065 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:13:56 | 10254462136510736336178425918349483886032495307968152831120906240160988983487670057737704662612255883446537756132176731361782197256411856377312130843003483 | PO_1025446213651073633617842 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:00 | 10001398271421864938869215407134197485244155914200710147237034503479649587917771154025865376663784764195038174734256087163400140500991970745298879968261153 | CO_1000139827142186493886921 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| [
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| null | []
| null | null | null | -11,266.744876 | null | 1.594303 | 3.354516 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:28:25 | 9002441312043743249942992209596673065211340097964153758327744225201524030809531176441898880315564934666089439791947983094329023446538966660047109983440454 | PO_9002441312043743249942992 | null | null | null | [
"uracil"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:44 | 10001441483576615447328639413826805226746516375406620344047767489140106885454621851608924605061557672083781812791988085033574757471372378231789193759366441 | CO_1000144148357661544732863 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
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1,
1,
1
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| [
"C",
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| [
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| 3 | 9 | [
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| [
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| 0 | 1413694035208438278142440746763395312094050842417270211009289755947467256931580585697467928317989666290409838336794999409246068559822946611922804627349890 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -7,255.692533 | null | 1.440995 | 4.426599 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:12:36 | 3004847985473817975008378162596730899678665016391305928811697091681558600069133739523985629213959205740418274070919727385679352184650770795181416616380648 | PO_3004847985473817975008378 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:57 | 10002540671769392931254480107845472946255857163575491014374577469424901232199861867436194216724258044458204483690472203593935479222815401094586083638534900 | CO_1000254067176939293125448 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
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8,
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1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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[
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| [
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| 0 | 11720873385766158708756117425445648592642370457731550160781270323195322005588593637355742257798991471191948983143170537977797571724846565638811199322110713 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -7,255.767271 | null | 1.64372 | 3.741212 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:15:42 | 5906468068758538962083539793915095887963462256215367073808318042169449322568953173661883343985072370129011559410835780624716899923048942120838152869196581 | PO_5906468068758538962083539 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:54 | 1000254569428603143985037876988552889957791469753459073598262022504691925840187758900719827821674138741570363763903643564410806988922495402913467793452899 | CO_1000254569428603143985037 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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1,
1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| 0 | 9075701847279220062366250025502326018354150072113388949315634539147316752520522770523406756058276265972777005949283405061369114870025437668156671625831140 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -4,209.434835 | null | 2.051671 | 4.105163 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:19 | 1268182985733536375384944475637534145284790192357258216702064521595773611877333383123997249501095103302399433204074425957244162248470530889545647792270925 | PO_1268182985733536375384944 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
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| 2023-12-02T05:59:03 | 1000266480013812316169614705293395496172596893422506312470340330543770353340096235854202210531092215295643048202337367991655462291011473451104386762142362 | CO_1000266480013812316169614 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| null | []
| null | null | null | -4,209.751227 | null | 2.070071 | 3.874834 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:20:13 | 11433334700507056087782353672893585638154620766111426380281270227918515142791688575398008812153450528251412785058879420722142605306944223777322913874867336 | PO_1143333470050705608778235 | null | null | null | [
"dft"
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| [
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| 2023-12-02T05:59:01 | 10003025803939593986115044023630300319240276388834215231492094588562887188653101703660160684040065628586496325949641990035882185799203232910111066448647588 | CO_1000302580393959398611504 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| null | []
| null | null | null | -4,209.487151 | null | 2.258473 | 5.862798 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:27:41 | 11567962751125207744040534085930652252190974502537107913673995644689382534893116560356443893928423820055313928179641268600755324799725538325951354262703848 | PO_1156796275112520774404053 | null | null | null | [
"dft"
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| [
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| 2023-12-02T05:58:59 | 10003689198182080245472876230040457572791549532442640905838247197433950103102990393403630069097334896332031537671661809907607302245779104002063305791461604 | CO_1000368919818208024547287 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| [
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| 0 | 4978715020676056622885055396596549177732415776426172149688163746595149903918673607971163087689781138421104988174939810750514708191889808062123035235211792 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -11,266.597653 | null | 1.852658 | 4.381425 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:14:38 | 8240129899341962647434400733751587286698705858989109489447060634484486029299600186488731187500169156620571815516737125935613458989547321453645220917946754 | PO_8240129899341962647434400 | null | null | null | [
"uracil"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:47 | 10003931964598633831499705917529777457298244438277385002873033148404212634261692549240739800986125828413992062311482806799700258754582942283058396358519839 | CO_1000393196459863383149970 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| 0 | 4661282910846381950027645811657156400211204572786261850224495884784154013970700515252093140528494229722227078096155478222799411094839576791830743089586065 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -4,209.4448 | null | 2.164678 | 4.76997 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:12:36 | 11103080297243776020005929719023619487874738509269063090896341647293816631901346230960047087606235214606646882357613630974448042241922056969088691023963066 | PO_1110308029724377602000592 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:00 | 10004195619145898448724882806688789661767968696666017786905027360630136559043360749798017432057532163335454198273741928861188467388521068432335645898986583 | CO_1000419561914589844872488 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
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| [
0.3333333333333333,
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| 3 | 9 | [
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| null | []
| null | null | null | -7,255.543056 | null | 2.271876 | 4.801719 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:12:56 | 8208545157158463859729288284379371631237030535327598442582771063922153875674722809873940510338590635217379560809092284590045597688696382593381266363757007 | PO_8208545157158463859729288 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:52 | 10004546958765010394736868152592117505941132030341552194342639567048811118543265971623867501702159314092940523908909495081887464110758736354194150999534837 | CO_1000454695876501039473686 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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1,
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1
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| [
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| [
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| null | []
| null | null | null | -4,209.762022 | null | 1.408915 | 3.671397 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:20:13 | 13391065992349166021821186979927830290115230530957193089823741274623872332262377518690014617894105771563986394242045417034523555589859010219169042814107777 | PO_1339106599234916602182118 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
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| 2023-12-02T05:59:02 | 10005290176150386250239041169407540609026341012361647804735761972911063945384753525538307027055040629505472617050342120682875884463368122876088900651427101 | CO_1000529017615038625023904 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
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1,
1,
1
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| [
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| [
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| 0 | 13165176226482377592791760539025923428430252795564552371302166995409367812532844776149425638941643835434277447792911743577587675482513899209215455870661515 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -7,255.635233 | null | 2.03301 | 4.590346 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:20 | 8671680617148301911608974925580041359350347944896673015444039763752887434443656318386809514581030680823729312525609947542093381425766055357363992266890791 | PO_8671680617148301911608974 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:51 | 10005710502337074308596111921959760514648797442672408721042384378638949591879074455010623669429785836960178677695178871557819621482675095609528961800221463 | CO_1000571050233707430859611 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
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8,
8,
1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| [
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[
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| 0 | 7437195515326520966607692660942381472820448086979028484289971159796296008682556355977288086979887948173159803741535545026483472010958826085105222968285080 | 1 | ORCA | DFT-PBE | null | [
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[
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[
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| null | []
| null | null | null | -7,255.445896 | null | 2.995452 | 4.277525 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:21:55 | 144870001908681562100945116127027408765106821161170647253522425952524002501567161889758871424333604837852573201987896092580047792133803969806034635541742 | PO_1448700019086815621009451 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:54 | 10005714905567153437678528129246687539249623127466055256387489922422985407146202308710838345325988171249693138633773837819703483595656935506088203798997600 | CO_1000571490556715343767852 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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]
| [
0
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| 2023 | [
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]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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7,
6,
8,
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1,
1,
1
]
| [
"C",
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| [
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| 4 | 12 | [
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| [
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| null | null | null | -11,266.35423 | null | 2.328614 | 3.716244 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:21:46 | 12454451465627052265334876467940183067224583011763899059906673631843595119726526585910399124941939549410856143515677663454228178786129676100065788662313769 | PO_1245445146562705226533487 | null | null | null | [
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| 2023-12-02T05:58:51 | 10005913429620275771239303589792986933420574409335205824651648724177689932333757480801409066163431082941085021069437071486447389940984890293004658312128092 | CO_1000591342962027577123930 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
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| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | null | null | -11,266.685427 | null | 2.290396 | 6.964147 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:14:38 | 10289608816465057261657519861126717354118565974918447354395546123053897842719777796486734362469539930972992538663638595418421915931721996612734630483123350 | PO_1028960881646505726165751 | null | null | null | [
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| [
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| 2023-12-02T05:58:46 | 10006346291320630364979547479481573220408785086290701488813242600572569031404135668613124225999897630395050451721352846032474888654487683109080586394769494 | CO_1000634629132063036497954 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
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"N",
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]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.466572 | null | 2.314721 | 4.503591 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:20:13 | 5341852934977295395398665066540809944256839057385626999663692839822717666238860036040722830205439527020284718122437627539556440938317041036625296752904102 | PO_5341852934977295395398665 | null | null | null | [
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| [
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| 2023-12-02T05:58:51 | 10006646076020692166316191634081701280470356472141145334346248665221408025865052598631515285975581917663832290798799643739116102159324183935579524247781961 | CO_1000664607602069216631619 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
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]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| null | []
| null | null | null | -4,209.751227 | null | 1.886042 | 3.306158 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:20:17 | 2317733616538092195193822160225011729014709298885899875001743925187883612706821908742640675760162336756191234254511566391276924999896485165846040837420024 | PO_2317733616538092195193822 | null | null | null | [
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| [
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| 2023-12-02T05:59:02 | 10006712618077333597764869534665483109437996763061470727050479675044014888130083646468063605440718423193326673642989007741946388076175956388670416714107354 | CO_1000671261807733359776486 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
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]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.525841 | null | 1.63293 | 3.49035 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:43:26 | 3940888103745547092692954881617171521343104749350490326203861522698737914156942975239793726514992254660208352690261688818509164288225437337295652537106750 | PO_3940888103745547092692954 | null | null | null | [
"uracil"
]
| [
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| 2023-12-02T05:58:49 | 1000772431724219237576794069614800308856982123948885345315815154807623676024717887079093596218485971754599119631383398807905854084078068149711195115164016 | CO_1000772431724219237576794 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| null | []
| null | null | null | -4,209.634967 | null | 1.685046 | 3.904333 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:26 | 392381291517909233673194279063959776787576886697773106803427859299574385855197944461083329652670233330646480302096324741581798261006053494977762557133836 | PO_3923812915179092336731942 | null | null | null | [
"dft"
]
| [
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| 2023-12-02T05:58:59 | 10008594068962200950118372702357548578288307462996812317810244218188532791634579429421377379924270454740285250978353800016589648888856632563084470393515062 | CO_1000859406896220095011837 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.56816 | null | 1.925066 | 3.44868 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:44:34 | 12706703196324087642958513149558109193773003033432218946200189535395733807439501244630625739668911635287193763420079380487403041896001895311665560409541961 | PO_1270670319632408764295851 | null | null | null | [
"uracil"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:49 | 10009552885524082324501336531830285665893936982096576940788757509248354525709819940963719800172046700905685047949805873571864283400023483603763519184218454 | CO_1000955288552408232450133 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 2498082274655053387291590798408279216517009697882473074491031465463589881262970228140619078997164670214180456951879599276966450843574202829444764792805834 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -4,209.85586 | null | 1.173416 | 2.444828 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:22 | 4956210865140247845930104312238195969123082754644322172810139832445644371553824778971148842314221540934336789565256623522594167496371018573141676844531782 | PO_4956210865140247845930104 | null | null | null | [
"dft"
]
| [
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| 2023-12-02T05:59:00 | 10009669621442810597949453880169740042247201435482166121241035900440022691005209900505683178023445541214510652301446025443747294393401399230044555231803194 | CO_1000966962144281059794945 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.662233 | null | 2.379124 | 5.756555 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:12:25 | 11366146238617485390134834514394528903512010059569270604154994468748286969805177721973112313433436447221542584539538239015367388444043042455663171205394006 | PO_1136614623861748539013483 | null | null | null | [
"uracil"
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| [
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| 2023-12-02T05:58:51 | 10010264670546638243299663878749745661820217070279110641502349663529390222475055108575856650572929258268897556638783160512663182871028572781591370836690741 | CO_1001026467054663824329966 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
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]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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| null | []
| null | null | null | -4,209.434419 | null | 2.835467 | 5.595786 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:12:45 | 11799449556425547595479944758525092938466022846103173914359980495692478934975955171537676043602833104935535637021516913505098280867722431795070096975544813 | PO_1179944955642554759547994 | null | null | null | [
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| [
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| 2023-12-02T05:58:58 | 10010362177659127785502370837671339254334866331827044610122149701947021187274436581546967274473512601188739637897259445465586692406903557733508601129268592 | CO_1001036217765912778550237 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
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"N",
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]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.577277 | null | 1.958696 | 3.167697 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:29 | 1237902762574391071769997067244655026378227844125980331766354720702416016445068699731990932052509539255576038658140470112522450590082061539762742475674252 | PO_1237902762574391071769997 | null | null | null | [
"uracil"
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| [
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| 2023-12-02T05:58:41 | 10010924789114861825252851712460697833443601752032334811169019924444102779767856336530691784078196317132285284867128126228207009784186245573149711230160147 | CO_1001092478911486182525285 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| [
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| null | []
| null | null | null | -11,266.904617 | null | 1.851576 | 3.511744 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:30 | 12338911378392214688282612405634800883426392217109770142220081417469559473394339221168153171386550002672662024659009261851172461687479600688308901531626601 | PO_1233891137839221468828261 | null | null | null | [
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| [
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| 2023-12-02T05:58:45 | 10011586097254559654357420342505130189883277318762993016280112979856501751375507143593349760530925030884412020720901117440833784845086619279451449999733405 | CO_1001158609725455965435742 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
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| null | []
| null | null | null | -7,255.23746 | null | 2.642376 | 4.287028 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:30:17 | 8501783684870743846622682779090259109635338002017840601921271742633804602420078720293160898234223151923395591731452949628630613825333269738163332004420376 | PO_8501783684870743846622682 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:53 | 10011875074399161988999606608427439272188523208201258751578940928356546069773561432105676197109619956549296431314989142045917600473581275610404753925025228 | CO_1001187507439916198899960 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
0,
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| [
0
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
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| 3 | 9 | [
[
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[
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[
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| [
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[
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| 0 | 2557152131447565951311640886423716850435817461906826956061557506289396343921402934432989138069524350252190371554146573928251557028163222687192362893016592 | 1 | ORCA | DFT-PBE | null | [
[
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[
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| null | []
| null | null | null | -4,209.666939 | null | 1.681834 | 3.440213 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:38:37 | 11808085674528808943217429494729434764137660900179678448888680879178097631577369410719965433701698624140450337738572280680506070212834403913630466243954843 | PO_1180808567452880894321742 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:01 | 1001267400408098368489393925998717899589111170612640154682904076945291914257029563039731374093112174029789149351448671026257751507363686864659461526264133 | CO_1001267400408098368489393 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
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8,
8,
1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| [
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[
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[
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| 0 | 4721392043193793745100156635049974337408469159956543088986416271617999540425246555857032384816696953178713207398392579428452351951812134972078424930815202 | 1 | ORCA | DFT-PBE | null | [
[
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[
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| null | []
| null | null | null | -7,255.520635 | null | 2.490588 | 6.626881 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:46:38 | 12023705562551439089578151146855102222512219590058831796432536756257999030781592144349270535261058171709162703017742603522448561706001360152278374057835686 | PO_1202370556255143908957815 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:55 | 10015094812509087245476540965902262155659441495494368888716392601750264070981632824617262709852240842563361578569891050732534284620403253104168260894996332 | CO_1001509481250908724547654 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| 2023 | [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
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| 3 | 9 | [
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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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| 0 | 3205855902757622533513785002394777539040374729258308503335196760173001342544437607519604788747805016351737247788370215553396508929280360693774090814040206 | 1 | ORCA | DFT-PBE | null | [
[
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[
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[
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| null | []
| null | null | null | -4,209.849217 | null | 1.677409 | 3.647243 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:26:59 | 6354909713863335995599945423054844829063073540252265008515948999912084053503922014365269024456022027328553354078867069934868728526161174324855127257020631 | PO_6354909713863335995599945 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:57 | 10015573473567809292116875806169389442649369865549885493440890999673921171694256355209069766819393144310191803837640764202980419453003137997519515688899571 | CO_1001557347356780929211687 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
0,
0,
0
]
]
| [
0
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| 2023 | [
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]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.2222222222222222,
0.6666666666666666,
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| 3 | 9 | [
[
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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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| 0 | 12462397468208833572178048631788913737389796540318181403466442087639359204253972219542178291899887350369396823017193788203852599085565672909399684878840399 | 1 | ORCA | DFT-PBE | null | [
[
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[
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[
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]
| null | []
| null | null | null | -4,209.428606 | null | 2.537792 | 3.8523 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:22:48 | 1608778900755038344767263164879133636145703835295902245666628360252242336102905774508719679301008292642344317026227923523652488156488025689523980952357539 | PO_1608778900755038344767263 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:01 | 10016861805395018447523211712349887766920225780957075774032795250711643774038474543274510781164437335974506834747685625721730835043501610740409056875415086 | CO_1001686180539501844752321 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2939111217741854,
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0.06758286504039766,
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]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C4H4N2O2 | C2H2NO | A2B2CD | [
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| null | []
| null | null | null | -11,266.655122 | null | 2.234897 | 4.497546 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:43:27 | 7267552169064224647597114375788438136651924314786544517896970814606133943151773989213590261584922792135637801979190613702470384191414030581030819346950666 | PO_7267552169064224647597114 | null | null | null | [
"uracil"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:51 | 10017442766707542000877926011879569349962463685034773098165277255542749979273535453801708626004515048451708166753943936577499604259289282223629749163691714 | CO_1001744276670754200087792 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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1
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| [
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| [
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| 3 | 9 | [
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| null | []
| null | null | null | -4,209.436911 | null | 1.907776 | 3.35637 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:34:01 | 4714376496840509012057782077853022921546027019686493070810858479712961125241905226654852873386161649556498525781238243047616890573977638461729312686796665 | PO_4714376496840509012057782 | null | null | null | [
"dft"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:02 | 10017685723356175944398454181745257072627148323749765439894578282557856886769429332128710247234438521361052152885329420119587469366873202821886720971072024 | CO_1001768572335617594439845 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
H2O | H2O | A2B | [
8,
1,
1
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| [
"H",
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| [
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| 2 | 3 | [
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| 0 | 4196991536058293466336859064593588049224014247721886535878657570543411136349279140186852870092610884459949502890727132666627961743559297451781775128090277 | 1 | ORCA | DFT-PBE | null | [
[
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[
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| null | []
| null | null | null | -2,074.800031 | null | 3.400177 | 4.7469 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:14:45 | 342766543195838362099627294776185230620047788882376582284871582778453587786042804381477636365943918706458348836137723462660470985407057701422198614688243 | PO_3427665431958383620996272 | null | null | null | [
"water"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:04 | 10017693185411556864004990827592093161678650145995421045034462754375637958889595289038322423217578627853071986056451960861900600487984002600248833877530043 | CO_1001769318541155686400499 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
6,
6,
6,
8,
8,
1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| [
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| 0 | 4418828425903565525309853638470186811398547951422956037543937109521568970074155387637820754146953588239179839611483173464053819577722798149180980185711215 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -7,255.607829 | null | 1.692893 | 3.188928 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:12:25 | 8211860194168802595146862275641859393217782969557935154777095726669747905560662498654551132993183447003339111799940782500774079746817864216077355516514890 | PO_8211860194168802595146862 | null | null | null | [
"malondialdehyde"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:58:52 | 10017966374320781302078769710455327914251737112219553257684538913498588040586542139141852388276146332477433118466132019904312194023671165847882421859665393 | CO_1001796637432078130207876 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| [
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
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1,
1,
1
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| [
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| [
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| 3 | 9 | [
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| 0 | 13176803198744747637538389886251282716510454272418155576870489546843136248512372259329746137579458834636134238061710475906556950255272915319908676124137476 | 1 | ORCA | DFT-PBE | null | [
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| null | []
| null | null | null | -4,209.658634 | null | 2.187819 | 4.110194 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T15:19:46 | 6381091137116671850191871393220802170754858049517852081718316597132693405700871454340308625326328194388740260162993946579397520995414888109860005945955611 | PO_6381091137116671850191871 | null | null | null | [
"dft"
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| [
"DS_02cqe6a0bobu_0"
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| 2023-12-02T05:59:02 | 10018337168116816721498019586764820986504270618906448769345343152797809962584672773737870705172567000130331644424834972115383594851556802402844170270104418 | CO_1001833716811681672149801 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
6,
6,
8,
1,
1,
1,
1,
1,
1
]
| [
"C",
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"O"
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| [
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| 3 | 9 | [
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| null | null | null | -4,209.832608 | null | 1.172705 | 2.402346 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:15:44 | 8176933334412880923931635819696830073612499092288963269262387942238647204536991211324867092792751482460088320080776571723038957714946496108398966345082070 | PO_8176933334412880923931635 | null | null | null | [
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| 2023-12-02T05:58:58 | 10019979454022275702812263794814379415206510194148700177494141734306899029717714944838771478994426769797608916040390725257357838119554760471589941254490023 | CO_1001997945402227570281226 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
C2H6O | C2H6O | A6B2C | [
6,
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8,
1,
1,
1,
1,
1,
1
]
| [
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| [
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| 3 | 9 | [
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| null | []
| null | null | null | -4,209.492549 | null | 1.863609 | 3.564379 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:14:18 | 594066874877798491082376404064589009671507269451819340963326204774943470322944122210219167389419436388196553333365465990649330976204835144081899376828567 | PO_5940668748777984910823764 | null | null | null | [
"dft"
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| [
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]
| 2023-12-02T05:59:01 | 10021462737035891566442206061666451656788772620225586772006651831508211425722153588497966813031432521519448721107763497294724727758266178440473188700894881 | CO_1002146273703589156644220 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
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0,
0
]
]
| [
0
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| 2023 | [
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]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
H2O | H2O | A2B | [
8,
1,
1
]
| [
"H",
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]
| [
0.6666666666666666,
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| 2 | 3 | [
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[
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| 0 | 11502115016491591674900780746604687880270240856097729473042782842192601698515988696773029813860630280458245437885353160554554242123576240453989385956478843 | 1 | ORCA | DFT-PBE | null | [
[
6.198730940519399,
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[
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| null | []
| null | null | null | -2,075.156997 | null | 4.284629 | 6.322547 | {"basis-set": "def2-SVP", "hash": "12472563345792074469482609699903795232716262980540777883687855769173644404206577436886217075718143363986311626063133904075223680968314561194535029347981482", "id": "MD_1247256334579207446948260"} | MD_1247256334579207446948260 | 2024-08-16T14:15:44 | 1271467144969840006743234598742034527222972794962278938854819740926879460188840669363764154613341673252268511872760519185474292307667450657547574676606101 | PO_1271467144969840006743234 | null | null | null | [
"water"
]
| [
"DS_02cqe6a0bobu_0"
]
| 2023-12-02T05:59:02 | 10021530528397970726388418268503116102503975689962859266092216495954260414535584682053016614128799893434993722177196184563457250362053544663834464941840781 | CO_1002153052839797072638841 | QM_hamiltonian_nature_2019 | [
"Kristof T. Schütt",
"Michael Gastegger",
"Alexandre Tkatchenko",
"Klaus-Robert Müller",
"Reinhard J. Maurer"
]
| ~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA. | [
"C",
"H",
"N",
"O"
]
| 4 | 91,966 | 91,977 | 887,799 | 0 | 91,966 | 0 | 91,966 | 0 | 91,966 | -7,288.699289 | 9,730,993.973804 | 0 | 2023-12-02T01:10:44 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2939111217741854,
0.47072591881720977,
0.06758286504039766,
0.1677800943682072
]
| CC0-1.0 | {'source-publication': 'https://doi.org/10.1038/s41467-019-12875-2', 'source-data': 'http://quantum-machine.org/datasets/', 'other': None} | 10.60732/b0a10262 | 1867243140623308686176206451497415024375599923712317284597950095668544737355635982413434469421255726490776129702133375774155121653972550530806636368915144 | DS_02cqe6a0bobu_0 | QM_hamiltonian_nature_2019__Schütt-Gastegger-Tkatchenko-Müller-Maurer__DS_02cqe6a0bobu_0 |
End of preview. Expand
in Data Studio
Dataset
QM hamiltonian nature 2019
Description
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko, Klaus-Robert Müller, Reinhard J. Maurer
Publication
https://doi.org/10.1038/s41467-019-12875-2
Original data link
http://quantum-machine.org/datasets/
License
CC0-1.0
Number of unique molecular configurations
91977
Number of atoms
887799
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Schütt, K. T., Gastegger, M., Tkatchenko, A., Müller, K., and Maurer, R. J. QM hamiltonian nature 2019. ColabFit, 2023. https://doi.org/10.60732/b0a10262
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