chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | 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
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | 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
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O | O | A | [
8
]
| [
"O"
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| [
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[
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| null | []
| null | null | null | -2,041.9816 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:52:12 | 11450983074571727709497739197267881163173317177982461378925354157543436274178404840845668941835856660207322518162192883440322630851864572030714847383993797 | PO_1145098307457172770949773 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"iso_atoms_3",
"isolated_2"
]
| [
"DS_e22u3j5sbilx_0",
"DS_gaq0fec8i6ik_0"
]
| 2023-12-01T23:31:06 | 7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650 | CO_7988013967322448561611527 | 3BPA_isolated_atoms | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"N",
"H",
"C",
"O"
]
| 4 | 4 | 4 | 4 | 0 | 4 | 0 | 4 | 0 | 4 | -1,142.50982 | 737,858.747344 | 0 | 2023-12-01T18:03:10 | [
[
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/bfdb46b7 | 2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167 | DS_gaq0fec8i6ik_0 | 3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0 |
C | C | A | [
6
]
| [
"C"
]
| [
1
]
| 1 | 1 | [
[
0,
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0
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[
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0
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[
0,
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| [
[
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false
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| 0 | 2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842 | 1 | ORCA | DFT-ωB97X | null | []
| null | []
| null | null | null | -1,029.489 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:03:59 | 600401396541242799731077609755715373900688512691581497825174636598429694064839936632521698886362383623002043305438163181199056017231959861630879671120436 | PO_6004013965412427997310776 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"iso_atoms_0",
"isolated_1"
]
| [
"DS_e22u3j5sbilx_0",
"DS_gaq0fec8i6ik_0"
]
| 2023-12-01T23:31:06 | 2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842 | CO_2115270494322288387356096 | 3BPA_isolated_atoms | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"N",
"H",
"C",
"O"
]
| 4 | 4 | 4 | 4 | 0 | 4 | 0 | 4 | 0 | 4 | -1,142.50982 | 737,858.747344 | 0 | 2023-12-01T18:03:10 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.25,
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/bfdb46b7 | 2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167 | DS_gaq0fec8i6ik_0 | 3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0 |
H | H | A | [
1
]
| [
"H"
]
| [
1
]
| 1 | 1 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0,
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| [
false,
false,
false
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| 0 | 5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046 | 1 | ORCA | DFT-ωB97X | null | []
| null | []
| null | null | null | -13.587223 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:32:35 | 13385280386178310562071503495968477904385276648203865515745500768118051964134890754178874751755575280055322079792280700715628043125819722074770632395091625 | PO_1338528038617831056207150 | {"charge": 1, "xtb1-energy": 0.2350495, "hash": "1421809675500575071475591808659861603558245502297622535559107883485189520092270305834836178025691759151047438943017972129482788257957368320049025258274393", "id": "MD_1421809675500575071475591"} | MD_1421809675500575071475591 | null | [
"iso_atoms_1",
"isolated_0",
"orbnet-denali_457680"
]
| [
"DS_e22u3j5sbilx_0",
"DS_5obi9nxcgmof_0",
"DS_gaq0fec8i6ik_0"
]
| 2023-12-05T16:40:37 | 5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046 | CO_5414482145496453760092736 | 3BPA_isolated_atoms | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"N",
"H",
"C",
"O"
]
| 4 | 4 | 4 | 4 | 0 | 4 | 0 | 4 | 0 | 4 | -1,142.50982 | 737,858.747344 | 0 | 2023-12-01T18:03:10 | [
[
0,
0,
0
]
]
| [
0
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| 2023 | [
0.25,
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/bfdb46b7 | 2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167 | DS_gaq0fec8i6ik_0 | 3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0 |
N | N | A | [
7
]
| [
"N"
]
| [
1
]
| 1 | 1 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
0,
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| [
false,
false,
false
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| [
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| 0 | 12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564 | 1 | ORCA | DFT-ωB97X | null | []
| null | []
| null | null | null | -1,484.981457 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:26:09 | 8154993424335654094198935238624543089096188835519018109495033972509836341387007921076204856462101641358480613641986309479168165746925877678708586062466218 | PO_8154993424335654094198935 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"iso_atoms_2"
]
| [
"DS_gaq0fec8i6ik_0"
]
| 2023-12-01T23:03:09 | 12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564 | CO_1213697900721937689914264 | 3BPA_isolated_atoms | [
"Dávid Péter Kovács",
"Cas van der Oord",
"Jiri Kucera",
"Alice E. A. Allen",
"Daniel J. Cole",
"Christoph Ortner",
"Gábor Csányi"
]
| Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules. | [
"N",
"H",
"C",
"O"
]
| 4 | 4 | 4 | 4 | 0 | 4 | 0 | 4 | 0 | 4 | -1,142.50982 | 737,858.747344 | 0 | 2023-12-01T18:03:10 | [
[
0,
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0
]
]
| [
0
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None} | 10.60732/bfdb46b7 | 2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167 | DS_gaq0fec8i6ik_0 | 3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0 |
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