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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C4H5N3 | C4H5N3 | A5B4C3 | [
6,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.4166666666666667,
0.25
]
| 3 | 12 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.5476529824,
0.8740807172,
-0.2793695236
],
[
-0.0907122524,
0.5436582572,
-0.0879185436
],
[
0.4341209576,
-0.6245019328,
0.1355229764
],
[
-0.5441049724,
-1.6355291528,
0.1892010364
],
[
-0.0022608624,
-2.7814011028,
0.4053387864
],
[
0.8498606176,
1.6309634672,
-0.1562340736
],
[
1.5501750076,
2.5642522072,
-0.2253519336
],
[
-1.6876607924,
1.9485545172,
-0.4336016836
],
[
-2.1230444624,
0.5470094372,
0.5966013364
],
[
-1.9451294824,
0.3231243972,
-1.1421651736
],
[
-0.6641566024,
-3.6483246728,
0.4682918564
],
[
1.0832472676,
-2.9037195628,
0.5243692364
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7714939397145157977065510513639371693958217161998208670180074269461195297687454353091565836396261759122433445301862232049261597064584588888638946174837309 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,692.423166 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:50 | 11675018844281694241333860014031970664320143575551868055995759980748508292807688677503760068009147145640488428287176845791678716931271927200851100913072405 | PO_1167501884428169424133386 | {"aniso_di_pol": 68.35889571392504, "di_moment_1": -1.1094, "di_moment_2": -1.2895, "di_moment_3": 0.0763, "di_pol_1": 67.0062218810391, "di_pol_2": 119.5549757185868, "di_pol_3": 46.96793073054764, "di_pol_4": 6.860959010492592, "di_pol_5": 1.108372017490297, "di_pol_6": -10.20037598825813, "homo_energy": -0.291, "iso_di_pol": 77.84304277672452, "lumo_energy": -0.093, "quad_moment_1": -1.8879, "quad_moment_2": 1.3197, "quad_moment_3": 0.5682, "quad_moment_4": -5.9387, "quad_moment_5": 0.6507, "quad_moment_6": -0.6956, "hash": "4562150716134503715156765009764925678899847990728728797950128868474241367600710497149821233956142325386645910228047105091126013331636065048927201246860533", "id": "MD_4562150716134503715156765"} | MD_4562150716134503715156765 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 1000103205458728162877524766987714030573972238529444228008049771022942453752967524104140660580532031948164210605021505425026831825003555958098647447405035 | CO_1000103205458728162877524 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H5N3 | C4H5N3 | A5B4C3 | [
6,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.4166666666666667,
0.25
]
| 3 | 12 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.5476529824,
0.8740807172,
-0.2793695236
],
[
-0.0907122524,
0.5436582572,
-0.0879185436
],
[
0.4341209576,
-0.6245019328,
0.1355229764
],
[
-0.5441049724,
-1.6355291528,
0.1892010364
],
[
-0.0022608624,
-2.7814011028,
0.4053387864
],
[
0.8498606176,
1.6309634672,
-0.1562340736
],
[
1.5501750076,
2.5642522072,
-0.2253519336
],
[
-1.6876607924,
1.9485545172,
-0.4336016836
],
[
-2.1230444624,
0.5470094372,
0.5966013364
],
[
-1.9451294824,
0.3231243972,
-1.1421651736
],
[
-0.6641566024,
-3.6483246728,
0.4682918564
],
[
1.0832472676,
-2.9037195628,
0.5243692364
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7714939397145157977065510513639371693958217161998208670180074269461195297687454353091565836396261759122433445301862232049261597064584588888638946174837309 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,698.110575 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:50 | 2999847845850737286885383873191139422325688246297855400553144468346059714426186541715303895741754824023190759414255972471907693373495763185948962536225110 | PO_2999847845850737286885383 | {"aniso_di_pol": 68.35889571392504, "di_moment_1": -1.1094, "di_moment_2": -1.2895, "di_moment_3": 0.0763, "di_pol_1": 67.0062218810391, "di_pol_2": 119.5549757185868, "di_pol_3": 46.96793073054764, "di_pol_4": 6.860959010492592, "di_pol_5": 1.108372017490297, "di_pol_6": -10.20037598825813, "homo_energy": -0.291, "iso_di_pol": 77.84304277672452, "lumo_energy": -0.093, "quad_moment_1": -1.8879, "quad_moment_2": 1.3197, "quad_moment_3": 0.5682, "quad_moment_4": -5.9387, "quad_moment_5": 0.6507, "quad_moment_6": -0.6956, "hash": "4562150716134503715156765009764925678899847990728728797950128868474241367600710497149821233956142325386645910228047105091126013331636065048927201246860533", "id": "MD_4562150716134503715156765"} | MD_4562150716134503715156765 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 1000103205458728162877524766987714030573972238529444228008049771022942453752967524104140660580532031948164210605021505425026831825003555958098647447405035 | CO_1000103205458728162877524 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H5N3 | C4H5N3 | A5B4C3 | [
6,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.4166666666666667,
0.25
]
| 3 | 12 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.5476529824,
0.8740807172,
-0.2793695236
],
[
-0.0907122524,
0.5436582572,
-0.0879185436
],
[
0.4341209576,
-0.6245019328,
0.1355229764
],
[
-0.5441049724,
-1.6355291528,
0.1892010364
],
[
-0.0022608624,
-2.7814011028,
0.4053387864
],
[
0.8498606176,
1.6309634672,
-0.1562340736
],
[
1.5501750076,
2.5642522072,
-0.2253519336
],
[
-1.6876607924,
1.9485545172,
-0.4336016836
],
[
-2.1230444624,
0.5470094372,
0.5966013364
],
[
-1.9451294824,
0.3231243972,
-1.1421651736
],
[
-0.6641566024,
-3.6483246728,
0.4682918564
],
[
1.0832472676,
-2.9037195628,
0.5243692364
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7714939397145157977065510513639371693958217161998208670180074269461195297687454353091565836396261759122433445301862232049261597064584588888638946174837309 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,700.209617 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:50 | 11440240842944093174991290417947942862138852976002337511575681414613552517986618536142747005268011652414706731203035455792847818467808400254465770627998918 | PO_1144024084294409317499129 | {"aniso_di_pol": 68.35889571392504, "di_moment_1": -1.1094, "di_moment_2": -1.2895, "di_moment_3": 0.0763, "di_pol_1": 67.0062218810391, "di_pol_2": 119.5549757185868, "di_pol_3": 46.96793073054764, "di_pol_4": 6.860959010492592, "di_pol_5": 1.108372017490297, "di_pol_6": -10.20037598825813, "homo_energy": -0.291, "iso_di_pol": 77.84304277672452, "lumo_energy": -0.093, "quad_moment_1": -1.8879, "quad_moment_2": 1.3197, "quad_moment_3": 0.5682, "quad_moment_4": -5.9387, "quad_moment_5": 0.6507, "quad_moment_6": -0.6956, "hash": "4562150716134503715156765009764925678899847990728728797950128868474241367600710497149821233956142325386645910228047105091126013331636065048927201246860533", "id": "MD_4562150716134503715156765"} | MD_4562150716134503715156765 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 1000103205458728162877524766987714030573972238529444228008049771022942453752967524104140660580532031948164210605021505425026831825003555958098647447405035 | CO_1000103205458728162877524 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H5N3 | C4H5N3 | A5B4C3 | [
6,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.4166666666666667,
0.25
]
| 3 | 12 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.5476529824,
0.8740807172,
-0.2793695236
],
[
-0.0907122524,
0.5436582572,
-0.0879185436
],
[
0.4341209576,
-0.6245019328,
0.1355229764
],
[
-0.5441049724,
-1.6355291528,
0.1892010364
],
[
-0.0022608624,
-2.7814011028,
0.4053387864
],
[
0.8498606176,
1.6309634672,
-0.1562340736
],
[
1.5501750076,
2.5642522072,
-0.2253519336
],
[
-1.6876607924,
1.9485545172,
-0.4336016836
],
[
-2.1230444624,
0.5470094372,
0.5966013364
],
[
-1.9451294824,
0.3231243972,
-1.1421651736
],
[
-0.6641566024,
-3.6483246728,
0.4682918564
],
[
1.0832472676,
-2.9037195628,
0.5243692364
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7714939397145157977065510513639371693958217161998208670180074269461195297687454353091565836396261759122433445301862232049261597064584588888638946174837309 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -8,644.859298 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:13:50 | 1989214103542652328951420449823382922588204308025208922653709869693490973336494697570807410683137383084326135975750975798582359950436169419078882607777881 | PO_1989214103542652328951420 | {"aniso_di_pol": 68.35889571392504, "di_moment_1": -1.1094, "di_moment_2": -1.2895, "di_moment_3": 0.0763, "di_pol_1": 67.0062218810391, "di_pol_2": 119.5549757185868, "di_pol_3": 46.96793073054764, "di_pol_4": 6.860959010492592, "di_pol_5": 1.108372017490297, "di_pol_6": -10.20037598825813, "homo_energy": -0.291, "iso_di_pol": 77.84304277672452, "lumo_energy": -0.093, "quad_moment_1": -1.8879, "quad_moment_2": 1.3197, "quad_moment_3": 0.5682, "quad_moment_4": -5.9387, "quad_moment_5": 0.6507, "quad_moment_6": -0.6956, "hash": "4562150716134503715156765009764925678899847990728728797950128868474241367600710497149821233956142325386645910228047105091126013331636065048927201246860533", "id": "MD_4562150716134503715156765"} | MD_4562150716134503715156765 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 1000103205458728162877524766987714030573972238529444228008049771022942453752967524104140660580532031948164210605021505425026831825003555958098647447405035 | CO_1000103205458728162877524 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H8N2 | C5H8N2 | A8B5C2 | [
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.0639559473,
-2.6568129896,
-0.0261568455
],
[
-0.5255619973,
-2.6431632696,
0.0082043245
],
[
0.0340497627,
-1.2984615296,
-0.0049496055
],
[
0.4533813427,
-0.1515888096,
-0.0077311155
],
[
1.0454078927,
1.1319451704,
-0.0279013155
],
[
0.3365238727,
2.2178852104,
0.0494244845
],
[
1.0130294427,
3.3993407204,
0.0990560645
],
[
-2.4371633073,
-3.6901638596,
-0.0145623555
],
[
-2.4370581673,
-2.1615992596,
-0.9324391755
],
[
-2.4765359073,
-2.1273487196,
0.8428603145
],
[
-0.1283138873,
-3.2087580996,
-0.8524516555
],
[
-0.1688741673,
-3.1742764696,
0.9080003945
],
[
2.1476587027,
1.1761182004,
-0.1085856955
],
[
0.4341052427,
4.1684668204,
-0.2290318055
],
[
1.9593819627,
3.4054684404,
-0.3019465155
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6772797929742020849115296952888683797041969591932222445997782631608877763541712175149914588957856526265453497752426072905998106606366502307116324117269989 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,288.266419 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:29 | 5471460842690738158729469415982381784235314706649890755472198749105488655707517079119698180516767319661860755296978918453530272731343254935569700626523502 | PO_5471460842690738158729469 | {"aniso_di_pol": 89.98353257303037, "di_moment_1": 0.4452, "di_moment_2": -0.0464, "di_moment_3": -0.4273, "di_pol_1": 75.22787561474212, "di_pol_2": 145.4155783190617, "di_pol_3": 56.15592752080642, "di_pol_4": 22.10624356754733, "di_pol_5": -0.661070406507246, "di_pol_6": 0.576784261879584, "homo_energy": -0.231, "iso_di_pol": 92.26646048487008, "lumo_energy": -0.028, "quad_moment_1": -0.9609, "quad_moment_2": 6.1257, "quad_moment_3": -5.1648, "quad_moment_4": 4.5965, "quad_moment_5": -1.0684, "quad_moment_6": -3.2043, "hash": "1731932035246317175435005465977762694188387061434842225425461378449465652348183825154030642637718539497923281436427828546646179775814090029907706532605225", "id": "MD_1731932035246317175435005"} | MD_1731932035246317175435005 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10004697968454711692365951600992621590213143208326011992030819879846822102746031318616410582252715370501925571813430171861311312518690560943629856401827416 | CO_1000469796845471169236595 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H8N2 | C5H8N2 | A8B5C2 | [
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.0639559473,
-2.6568129896,
-0.0261568455
],
[
-0.5255619973,
-2.6431632696,
0.0082043245
],
[
0.0340497627,
-1.2984615296,
-0.0049496055
],
[
0.4533813427,
-0.1515888096,
-0.0077311155
],
[
1.0454078927,
1.1319451704,
-0.0279013155
],
[
0.3365238727,
2.2178852104,
0.0494244845
],
[
1.0130294427,
3.3993407204,
0.0990560645
],
[
-2.4371633073,
-3.6901638596,
-0.0145623555
],
[
-2.4370581673,
-2.1615992596,
-0.9324391755
],
[
-2.4765359073,
-2.1273487196,
0.8428603145
],
[
-0.1283138873,
-3.2087580996,
-0.8524516555
],
[
-0.1688741673,
-3.1742764696,
0.9080003945
],
[
2.1476587027,
1.1761182004,
-0.1085856955
],
[
0.4341052427,
4.1684668204,
-0.2290318055
],
[
1.9593819627,
3.4054684404,
-0.3019465155
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6772797929742020849115296952888683797041969591932222445997782631608877763541712175149914588957856526265453497752426072905998106606366502307116324117269989 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,295.9166 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:29 | 524853266611023623115320450727290001518281030373766190890255934110280615086024327742299915728009449167876614169933746842972043105985691751716179054441842 | PO_5248532666110236231153204 | {"aniso_di_pol": 89.98353257303037, "di_moment_1": 0.4452, "di_moment_2": -0.0464, "di_moment_3": -0.4273, "di_pol_1": 75.22787561474212, "di_pol_2": 145.4155783190617, "di_pol_3": 56.15592752080642, "di_pol_4": 22.10624356754733, "di_pol_5": -0.661070406507246, "di_pol_6": 0.576784261879584, "homo_energy": -0.231, "iso_di_pol": 92.26646048487008, "lumo_energy": -0.028, "quad_moment_1": -0.9609, "quad_moment_2": 6.1257, "quad_moment_3": -5.1648, "quad_moment_4": 4.5965, "quad_moment_5": -1.0684, "quad_moment_6": -3.2043, "hash": "1731932035246317175435005465977762694188387061434842225425461378449465652348183825154030642637718539497923281436427828546646179775814090029907706532605225", "id": "MD_1731932035246317175435005"} | MD_1731932035246317175435005 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10004697968454711692365951600992621590213143208326011992030819879846822102746031318616410582252715370501925571813430171861311312518690560943629856401827416 | CO_1000469796845471169236595 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H8N2 | C5H8N2 | A8B5C2 | [
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.0639559473,
-2.6568129896,
-0.0261568455
],
[
-0.5255619973,
-2.6431632696,
0.0082043245
],
[
0.0340497627,
-1.2984615296,
-0.0049496055
],
[
0.4533813427,
-0.1515888096,
-0.0077311155
],
[
1.0454078927,
1.1319451704,
-0.0279013155
],
[
0.3365238727,
2.2178852104,
0.0494244845
],
[
1.0130294427,
3.3993407204,
0.0990560645
],
[
-2.4371633073,
-3.6901638596,
-0.0145623555
],
[
-2.4370581673,
-2.1615992596,
-0.9324391755
],
[
-2.4765359073,
-2.1273487196,
0.8428603145
],
[
-0.1283138873,
-3.2087580996,
-0.8524516555
],
[
-0.1688741673,
-3.1742764696,
0.9080003945
],
[
2.1476587027,
1.1761182004,
-0.1085856955
],
[
0.4341052427,
4.1684668204,
-0.2290318055
],
[
1.9593819627,
3.4054684404,
-0.3019465155
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6772797929742020849115296952888683797041969591932222445997782631608877763541712175149914588957856526265453497752426072905998106606366502307116324117269989 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -8,240.241927 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:29 | 3598840216906961459316967507174425124416443491805477039616100453177672758207795886056547634394754769934212858869707304301995467664881341299399893491778181 | PO_3598840216906961459316967 | {"aniso_di_pol": 89.98353257303037, "di_moment_1": 0.4452, "di_moment_2": -0.0464, "di_moment_3": -0.4273, "di_pol_1": 75.22787561474212, "di_pol_2": 145.4155783190617, "di_pol_3": 56.15592752080642, "di_pol_4": 22.10624356754733, "di_pol_5": -0.661070406507246, "di_pol_6": 0.576784261879584, "homo_energy": -0.231, "iso_di_pol": 92.26646048487008, "lumo_energy": -0.028, "quad_moment_1": -0.9609, "quad_moment_2": 6.1257, "quad_moment_3": -5.1648, "quad_moment_4": 4.5965, "quad_moment_5": -1.0684, "quad_moment_6": -3.2043, "hash": "1731932035246317175435005465977762694188387061434842225425461378449465652348183825154030642637718539497923281436427828546646179775814090029907706532605225", "id": "MD_1731932035246317175435005"} | MD_1731932035246317175435005 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10004697968454711692365951600992621590213143208326011992030819879846822102746031318616410582252715370501925571813430171861311312518690560943629856401827416 | CO_1000469796845471169236595 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H8N2 | C5H8N2 | A8B5C2 | [
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.0639559473,
-2.6568129896,
-0.0261568455
],
[
-0.5255619973,
-2.6431632696,
0.0082043245
],
[
0.0340497627,
-1.2984615296,
-0.0049496055
],
[
0.4533813427,
-0.1515888096,
-0.0077311155
],
[
1.0454078927,
1.1319451704,
-0.0279013155
],
[
0.3365238727,
2.2178852104,
0.0494244845
],
[
1.0130294427,
3.3993407204,
0.0990560645
],
[
-2.4371633073,
-3.6901638596,
-0.0145623555
],
[
-2.4370581673,
-2.1615992596,
-0.9324391755
],
[
-2.4765359073,
-2.1273487196,
0.8428603145
],
[
-0.1283138873,
-3.2087580996,
-0.8524516555
],
[
-0.1688741673,
-3.1742764696,
0.9080003945
],
[
2.1476587027,
1.1761182004,
-0.1085856955
],
[
0.4341052427,
4.1684668204,
-0.2290318055
],
[
1.9593819627,
3.4054684404,
-0.3019465155
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6772797929742020849115296952888683797041969591932222445997782631608877763541712175149914588957856526265453497752426072905998106606366502307116324117269989 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,293.739863 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:29 | 9602604226742010031434202363939785074713107826523283565519384890299032787988742563468949804205512207651249954960423227468486347555381762773746559421254503 | PO_9602604226742010031434202 | {"aniso_di_pol": 89.98353257303037, "di_moment_1": 0.4452, "di_moment_2": -0.0464, "di_moment_3": -0.4273, "di_pol_1": 75.22787561474212, "di_pol_2": 145.4155783190617, "di_pol_3": 56.15592752080642, "di_pol_4": 22.10624356754733, "di_pol_5": -0.661070406507246, "di_pol_6": 0.576784261879584, "homo_energy": -0.231, "iso_di_pol": 92.26646048487008, "lumo_energy": -0.028, "quad_moment_1": -0.9609, "quad_moment_2": 6.1257, "quad_moment_3": -5.1648, "quad_moment_4": 4.5965, "quad_moment_5": -1.0684, "quad_moment_6": -3.2043, "hash": "1731932035246317175435005465977762694188387061434842225425461378449465652348183825154030642637718539497923281436427828546646179775814090029907706532605225", "id": "MD_1731932035246317175435005"} | MD_1731932035246317175435005 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10004697968454711692365951600992621590213143208326011992030819879846822102746031318616410582252715370501925571813430171861311312518690560943629856401827416 | CO_1000469796845471169236595 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6N2O | C4H6N2O | A6B4C2D | [
8,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
]
| 4 | 13 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.6700281817,
0.2307296639,
1.7094783867
],
[
-0.4546275917,
0.0350294839,
1.0267713967
],
[
-0.3413044217,
0.8106756139,
-0.2487638033
],
[
1.0128568583,
1.0009226239,
-0.7188274033
],
[
1.5163070883,
-0.2633481861,
-1.0153666033
],
[
0.7399255883,
-1.2737817561,
-0.7855481533
],
[
-0.4972417217,
-0.7409558161,
-0.2797647333
],
[
-1.9319865417,
-0.6241505261,
2.0965685267
],
[
0.4465184683,
-0.0650039861,
1.6453413267
],
[
-1.1085822917,
1.5338308739,
-0.5237381533
],
[
1.2352196683,
1.7895478039,
-1.3219505333
],
[
2.5338409283,
-0.3595544261,
-1.3984243533
],
[
-1.4230620217,
-1.2588996961,
-0.5402525533
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10434792198237118742716139008998904257640056196419362235118979240182197391693531215924722915232210313580271849481470458777141809443778792869479997552838919 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -9,272.231202 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:41 | 6483823662695349784422892959526499579013691702892420135562807510733363739768946216328593156578214274945493591512693759043225845451238107113112673519329044 | PO_6483823662695349784422892 | {"aniso_di_pol": 21.645784853380036, "di_moment_1": 0.1416, "di_moment_2": 0.6236, "di_moment_3": -0.2654, "di_pol_1": 67.52914963095478, "di_pol_2": 64.2428721197943, "di_pol_3": 58.78746232118335, "di_pol_4": 2.129740338808571, "di_pol_5": -11.46439921417911, "di_pol_6": -0.845806454196287, "homo_energy": -0.244, "iso_di_pol": 63.519828023977475, "lumo_energy": -0.001, "quad_moment_1": 1.4186, "quad_moment_2": -1.9034, "quad_moment_3": 0.4848, "quad_moment_4": 4.2716, "quad_moment_5": -1.5648, "quad_moment_6": -5.8454, "hash": "9325667411776358636473350934425429414247439922810137307531648298427571059501374317630050349221064677832319591619297348215512894042423540342089985994084420", "id": "MD_9325667411776358636473350"} | MD_9325667411776358636473350 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10008963505475362118554944068473383814210034868198828255468441161179726168687790291962094336365151594752868553493470455482167527350051513035176754525688451 | CO_1000896350547536211855494 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6N2O | C4H6N2O | A6B4C2D | [
8,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
]
| 4 | 13 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.6700281817,
0.2307296639,
1.7094783867
],
[
-0.4546275917,
0.0350294839,
1.0267713967
],
[
-0.3413044217,
0.8106756139,
-0.2487638033
],
[
1.0128568583,
1.0009226239,
-0.7188274033
],
[
1.5163070883,
-0.2633481861,
-1.0153666033
],
[
0.7399255883,
-1.2737817561,
-0.7855481533
],
[
-0.4972417217,
-0.7409558161,
-0.2797647333
],
[
-1.9319865417,
-0.6241505261,
2.0965685267
],
[
0.4465184683,
-0.0650039861,
1.6453413267
],
[
-1.1085822917,
1.5338308739,
-0.5237381533
],
[
1.2352196683,
1.7895478039,
-1.3219505333
],
[
2.5338409283,
-0.3595544261,
-1.3984243533
],
[
-1.4230620217,
-1.2588996961,
-0.5402525533
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10434792198237118742716139008998904257640056196419362235118979240182197391693531215924722915232210313580271849481470458777141809443778792869479997552838919 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -9,266.922714 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:41 | 3263670734245110687483954362947109671366684510794782988706324223622196982609471859760479026253735437921964362518303129153998953688380803746288433605800215 | PO_3263670734245110687483954 | {"aniso_di_pol": 21.645784853380036, "di_moment_1": 0.1416, "di_moment_2": 0.6236, "di_moment_3": -0.2654, "di_pol_1": 67.52914963095478, "di_pol_2": 64.2428721197943, "di_pol_3": 58.78746232118335, "di_pol_4": 2.129740338808571, "di_pol_5": -11.46439921417911, "di_pol_6": -0.845806454196287, "homo_energy": -0.244, "iso_di_pol": 63.519828023977475, "lumo_energy": -0.001, "quad_moment_1": 1.4186, "quad_moment_2": -1.9034, "quad_moment_3": 0.4848, "quad_moment_4": 4.2716, "quad_moment_5": -1.5648, "quad_moment_6": -5.8454, "hash": "9325667411776358636473350934425429414247439922810137307531648298427571059501374317630050349221064677832319591619297348215512894042423540342089985994084420", "id": "MD_9325667411776358636473350"} | MD_9325667411776358636473350 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10008963505475362118554944068473383814210034868198828255468441161179726168687790291962094336365151594752868553493470455482167527350051513035176754525688451 | CO_1000896350547536211855494 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6N2O | C4H6N2O | A6B4C2D | [
8,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
]
| 4 | 13 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.6700281817,
0.2307296639,
1.7094783867
],
[
-0.4546275917,
0.0350294839,
1.0267713967
],
[
-0.3413044217,
0.8106756139,
-0.2487638033
],
[
1.0128568583,
1.0009226239,
-0.7188274033
],
[
1.5163070883,
-0.2633481861,
-1.0153666033
],
[
0.7399255883,
-1.2737817561,
-0.7855481533
],
[
-0.4972417217,
-0.7409558161,
-0.2797647333
],
[
-1.9319865417,
-0.6241505261,
2.0965685267
],
[
0.4465184683,
-0.0650039861,
1.6453413267
],
[
-1.1085822917,
1.5338308739,
-0.5237381533
],
[
1.2352196683,
1.7895478039,
-1.3219505333
],
[
2.5338409283,
-0.3595544261,
-1.3984243533
],
[
-1.4230620217,
-1.2588996961,
-0.5402525533
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10434792198237118742716139008998904257640056196419362235118979240182197391693531215924722915232210313580271849481470458777141809443778792869479997552838919 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -9,274.417629 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:41 | 5587478875222179429424118374168889600840190329906553583890730204450625326486799530778009691174190125418485775688214442291747523223309176557365483783779484 | PO_5587478875222179429424118 | {"aniso_di_pol": 21.645784853380036, "di_moment_1": 0.1416, "di_moment_2": 0.6236, "di_moment_3": -0.2654, "di_pol_1": 67.52914963095478, "di_pol_2": 64.2428721197943, "di_pol_3": 58.78746232118335, "di_pol_4": 2.129740338808571, "di_pol_5": -11.46439921417911, "di_pol_6": -0.845806454196287, "homo_energy": -0.244, "iso_di_pol": 63.519828023977475, "lumo_energy": -0.001, "quad_moment_1": 1.4186, "quad_moment_2": -1.9034, "quad_moment_3": 0.4848, "quad_moment_4": 4.2716, "quad_moment_5": -1.5648, "quad_moment_6": -5.8454, "hash": "9325667411776358636473350934425429414247439922810137307531648298427571059501374317630050349221064677832319591619297348215512894042423540342089985994084420", "id": "MD_9325667411776358636473350"} | MD_9325667411776358636473350 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10008963505475362118554944068473383814210034868198828255468441161179726168687790291962094336365151594752868553493470455482167527350051513035176754525688451 | CO_1000896350547536211855494 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6N2O | C4H6N2O | A6B4C2D | [
8,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
]
| 4 | 13 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.6700281817,
0.2307296639,
1.7094783867
],
[
-0.4546275917,
0.0350294839,
1.0267713967
],
[
-0.3413044217,
0.8106756139,
-0.2487638033
],
[
1.0128568583,
1.0009226239,
-0.7188274033
],
[
1.5163070883,
-0.2633481861,
-1.0153666033
],
[
0.7399255883,
-1.2737817561,
-0.7855481533
],
[
-0.4972417217,
-0.7409558161,
-0.2797647333
],
[
-1.9319865417,
-0.6241505261,
2.0965685267
],
[
0.4465184683,
-0.0650039861,
1.6453413267
],
[
-1.1085822917,
1.5338308739,
-0.5237381533
],
[
1.2352196683,
1.7895478039,
-1.3219505333
],
[
2.5338409283,
-0.3595544261,
-1.3984243533
],
[
-1.4230620217,
-1.2588996961,
-0.5402525533
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10434792198237118742716139008998904257640056196419362235118979240182197391693531215924722915232210313580271849481470458777141809443778792869479997552838919 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -9,216.637181 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:12:41 | 11129932765091265617793492208528490802511699531032514317593067489840516412308783622854716015166144233853493502240082938455350115796349911754241996071469892 | PO_1112993276509126561779349 | {"aniso_di_pol": 21.645784853380036, "di_moment_1": 0.1416, "di_moment_2": 0.6236, "di_moment_3": -0.2654, "di_pol_1": 67.52914963095478, "di_pol_2": 64.2428721197943, "di_pol_3": 58.78746232118335, "di_pol_4": 2.129740338808571, "di_pol_5": -11.46439921417911, "di_pol_6": -0.845806454196287, "homo_energy": -0.244, "iso_di_pol": 63.519828023977475, "lumo_energy": -0.001, "quad_moment_1": 1.4186, "quad_moment_2": -1.9034, "quad_moment_3": 0.4848, "quad_moment_4": 4.2716, "quad_moment_5": -1.5648, "quad_moment_6": -5.8454, "hash": "9325667411776358636473350934425429414247439922810137307531648298427571059501374317630050349221064677832319591619297348215512894042423540342089985994084420", "id": "MD_9325667411776358636473350"} | MD_9325667411776358636473350 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10008963505475362118554944068473383814210034868198828255468441161179726168687790291962094336365151594752868553493470455482167527350051513035176754525688451 | CO_1000896350547536211855494 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C7H10 | C7H10 | A10B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4117647058823529,
0.5882352941176471
]
| 2 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.6441035694,
0.229462551,
-0.6818320959
],
[
-2.3051960094,
-0.407681609,
-0.5028809359
],
[
-1.1644910194,
0.250294331,
-0.1947952859
],
[
0.1205856906,
-0.381402439,
-0.0240465259
],
[
1.2688465606,
0.278771801,
0.2857399741
],
[
2.5531172406,
-0.358770939,
0.4528874241
],
[
3.6974505306,
0.290223761,
0.7556835041
],
[
-4.3812705694,
-0.188096209,
0.0237830241
],
[
-4.0442937694,
0.039733751,
-1.6915478159
],
[
-3.6013727494,
1.316740841,
-0.5290407059
],
[
-2.2572165194,
-1.495445199,
-0.6339609159
],
[
-1.2025717194,
1.338789451,
-0.0619575759
],
[
0.1606898106,
-1.469568259,
-0.1565735059
],
[
1.2331613506,
1.366805631,
0.4186406141
],
[
2.5793966306,
-1.446531549,
0.3196774341
],
[
3.7143646106,
1.373556391,
0.8963909441
],
[
4.6418563806,
-0.241369589,
0.8700521541
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6267762764150875406455397659213811728752351636905653146772722416215116309730276392482736979696030380878275624713968519457776958161017579055776284193348390 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,421.936506 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:59:38 | 5845248370850283143438030609942249962526406040943775054488199393773225702520324466351105616420989750713036432858264695153935694032673749951880415674325085 | PO_5845248370850283143438030 | {"aniso_di_pol": 144.37553296872443, "di_moment_1": -0.3765, "di_moment_2": -0.0329, "di_moment_3": -0.079, "di_pol_1": 204.0122284945912, "di_pol_2": 78.65806639921905, "di_pol_3": 67.25984876328775, "di_pol_4": 16.06050177796875, "di_pol_5": 30.04670945793697, "di_pol_6": 5.466924154465392, "homo_energy": -0.221, "iso_di_pol": 116.64338121903266, "lumo_energy": -0.046, "quad_moment_1": 2.2848, "quad_moment_2": 1.8635, "quad_moment_3": -4.1483, "quad_moment_4": 0.049, "quad_moment_5": 1.3214, "quad_moment_6": 0.824, "hash": "10382511195741301219010862003228623309675769974853185466598847215025938929197429835674281481558788795645874590842591016850776285315412662496784373227009397", "id": "MD_1038251119574130121901086"} | MD_1038251119574130121901086 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10045284441436726573416245153970358866956613181204413277546568873328219494232456702589407275199566995485745222444115983492051288825164931314949337985339368 | CO_1004528444143672657341624 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C7H10 | C7H10 | A10B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4117647058823529,
0.5882352941176471
]
| 2 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.6441035694,
0.229462551,
-0.6818320959
],
[
-2.3051960094,
-0.407681609,
-0.5028809359
],
[
-1.1644910194,
0.250294331,
-0.1947952859
],
[
0.1205856906,
-0.381402439,
-0.0240465259
],
[
1.2688465606,
0.278771801,
0.2857399741
],
[
2.5531172406,
-0.358770939,
0.4528874241
],
[
3.6974505306,
0.290223761,
0.7556835041
],
[
-4.3812705694,
-0.188096209,
0.0237830241
],
[
-4.0442937694,
0.039733751,
-1.6915478159
],
[
-3.6013727494,
1.316740841,
-0.5290407059
],
[
-2.2572165194,
-1.495445199,
-0.6339609159
],
[
-1.2025717194,
1.338789451,
-0.0619575759
],
[
0.1606898106,
-1.469568259,
-0.1565735059
],
[
1.2331613506,
1.366805631,
0.4186406141
],
[
2.5793966306,
-1.446531549,
0.3196774341
],
[
3.7143646106,
1.373556391,
0.8963909441
],
[
4.6418563806,
-0.241369589,
0.8700521541
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6267762764150875406455397659213811728752351636905653146772722416215116309730276392482736979696030380878275624713968519457776958161017579055776284193348390 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,416.94663 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:59:38 | 2991625578294349459231256273562290450266638085557700963857137973721510233738164323315596072963745687668019506493682465007863360380096177195850200436625674 | PO_2991625578294349459231256 | {"aniso_di_pol": 144.37553296872443, "di_moment_1": -0.3765, "di_moment_2": -0.0329, "di_moment_3": -0.079, "di_pol_1": 204.0122284945912, "di_pol_2": 78.65806639921905, "di_pol_3": 67.25984876328775, "di_pol_4": 16.06050177796875, "di_pol_5": 30.04670945793697, "di_pol_6": 5.466924154465392, "homo_energy": -0.221, "iso_di_pol": 116.64338121903266, "lumo_energy": -0.046, "quad_moment_1": 2.2848, "quad_moment_2": 1.8635, "quad_moment_3": -4.1483, "quad_moment_4": 0.049, "quad_moment_5": 1.3214, "quad_moment_6": 0.824, "hash": "10382511195741301219010862003228623309675769974853185466598847215025938929197429835674281481558788795645874590842591016850776285315412662496784373227009397", "id": "MD_1038251119574130121901086"} | MD_1038251119574130121901086 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10045284441436726573416245153970358866956613181204413277546568873328219494232456702589407275199566995485745222444115983492051288825164931314949337985339368 | CO_1004528444143672657341624 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C7H10 | C7H10 | A10B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4117647058823529,
0.5882352941176471
]
| 2 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.6441035694,
0.229462551,
-0.6818320959
],
[
-2.3051960094,
-0.407681609,
-0.5028809359
],
[
-1.1644910194,
0.250294331,
-0.1947952859
],
[
0.1205856906,
-0.381402439,
-0.0240465259
],
[
1.2688465606,
0.278771801,
0.2857399741
],
[
2.5531172406,
-0.358770939,
0.4528874241
],
[
3.6974505306,
0.290223761,
0.7556835041
],
[
-4.3812705694,
-0.188096209,
0.0237830241
],
[
-4.0442937694,
0.039733751,
-1.6915478159
],
[
-3.6013727494,
1.316740841,
-0.5290407059
],
[
-2.2572165194,
-1.495445199,
-0.6339609159
],
[
-1.2025717194,
1.338789451,
-0.0619575759
],
[
0.1606898106,
-1.469568259,
-0.1565735059
],
[
1.2331613506,
1.366805631,
0.4186406141
],
[
2.5793966306,
-1.446531549,
0.3196774341
],
[
3.7143646106,
1.373556391,
0.8963909441
],
[
4.6418563806,
-0.241369589,
0.8700521541
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6267762764150875406455397659213811728752351636905653146772722416215116309730276392482736979696030380878275624713968519457776958161017579055776284193348390 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,423.959947 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:59:38 | 12407540145310717167179858484431670249846839665799046469572240567375344644241328927479974793077531793291610077234279618699770375665436314359110770888514882 | PO_1240754014531071716717985 | {"aniso_di_pol": 144.37553296872443, "di_moment_1": -0.3765, "di_moment_2": -0.0329, "di_moment_3": -0.079, "di_pol_1": 204.0122284945912, "di_pol_2": 78.65806639921905, "di_pol_3": 67.25984876328775, "di_pol_4": 16.06050177796875, "di_pol_5": 30.04670945793697, "di_pol_6": 5.466924154465392, "homo_energy": -0.221, "iso_di_pol": 116.64338121903266, "lumo_energy": -0.046, "quad_moment_1": 2.2848, "quad_moment_2": 1.8635, "quad_moment_3": -4.1483, "quad_moment_4": 0.049, "quad_moment_5": 1.3214, "quad_moment_6": 0.824, "hash": "10382511195741301219010862003228623309675769974853185466598847215025938929197429835674281481558788795645874590842591016850776285315412662496784373227009397", "id": "MD_1038251119574130121901086"} | MD_1038251119574130121901086 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10045284441436726573416245153970358866956613181204413277546568873328219494232456702589407275199566995485745222444115983492051288825164931314949337985339368 | CO_1004528444143672657341624 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C7H10 | C7H10 | A10B7 | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H"
]
| [
0.4117647058823529,
0.5882352941176471
]
| 2 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.6441035694,
0.229462551,
-0.6818320959
],
[
-2.3051960094,
-0.407681609,
-0.5028809359
],
[
-1.1644910194,
0.250294331,
-0.1947952859
],
[
0.1205856906,
-0.381402439,
-0.0240465259
],
[
1.2688465606,
0.278771801,
0.2857399741
],
[
2.5531172406,
-0.358770939,
0.4528874241
],
[
3.6974505306,
0.290223761,
0.7556835041
],
[
-4.3812705694,
-0.188096209,
0.0237830241
],
[
-4.0442937694,
0.039733751,
-1.6915478159
],
[
-3.6013727494,
1.316740841,
-0.5290407059
],
[
-2.2572165194,
-1.495445199,
-0.6339609159
],
[
-1.2025717194,
1.338789451,
-0.0619575759
],
[
0.1606898106,
-1.469568259,
-0.1565735059
],
[
1.2331613506,
1.366805631,
0.4186406141
],
[
2.5793966306,
-1.446531549,
0.3196774341
],
[
3.7143646106,
1.373556391,
0.8963909441
],
[
4.6418563806,
-0.241369589,
0.8700521541
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 6267762764150875406455397659213811728752351636905653146772722416215116309730276392482736979696030380878275624713968519457776958161017579055776284193348390 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -7,370.994612 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:59:38 | 9788097443137589558587227524140643873620569278967542272486296862375985180774303597339916575529742430412847079307853377038857725353161570246017722115638736 | PO_9788097443137589558587227 | {"aniso_di_pol": 144.37553296872443, "di_moment_1": -0.3765, "di_moment_2": -0.0329, "di_moment_3": -0.079, "di_pol_1": 204.0122284945912, "di_pol_2": 78.65806639921905, "di_pol_3": 67.25984876328775, "di_pol_4": 16.06050177796875, "di_pol_5": 30.04670945793697, "di_pol_6": 5.466924154465392, "homo_energy": -0.221, "iso_di_pol": 116.64338121903266, "lumo_energy": -0.046, "quad_moment_1": 2.2848, "quad_moment_2": 1.8635, "quad_moment_3": -4.1483, "quad_moment_4": 0.049, "quad_moment_5": 1.3214, "quad_moment_6": 0.824, "hash": "10382511195741301219010862003228623309675769974853185466598847215025938929197429835674281481558788795645874590842591016850776285315412662496784373227009397", "id": "MD_1038251119574130121901086"} | MD_1038251119574130121901086 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10045284441436726573416245153970358866956613181204413277546568873328219494232456702589407275199566995485745222444115983492051288825164931314949337985339368 | CO_1004528444143672657341624 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H12O | C6H12O | A12B6C | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.9529431396,
-1.9026112233,
-1.2656296897
],
[
-0.6094517796,
-1.3671331533,
0.1258784703
],
[
0.2031615104,
-0.0781557133,
0.1058448603
],
[
1.4466082104,
-0.3919748233,
-0.5432759997
],
[
-0.4818961796,
1.2109733267,
-0.4592527897
],
[
0.0449636904,
2.0114658667,
0.7644286503
],
[
0.3937719004,
0.6691165267,
1.4654065503
],
[
-1.5365772496,
-2.8313429933,
-1.1957306397
],
[
-0.0401526796,
-2.1120134333,
-1.8387851997
],
[
-1.5507746996,
-1.1760465533,
-1.8370912697
],
[
-0.0335699596,
-2.1201939433,
0.6900803703
],
[
-1.5319837796,
-1.1785923433,
0.6983193103
],
[
1.9753571504,
0.4226281167,
-0.5966558497
],
[
-1.5787169496,
1.1258348967,
-0.4671858997
],
[
-0.1494710796,
1.5256195667,
-1.4588433897
],
[
0.9334093004,
2.6161148067,
0.5305773303
],
[
-0.6786707196,
2.6601192567,
1.2753423303
],
[
1.3915164604,
0.5708167967,
1.9160754503
],
[
-0.3588674896,
0.3709206367,
2.2100491403
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1079828319936125886621548787762015177290034759890060284758205113895041905458932846622963538927172005826168976487343297490224840393335841164824961927885737 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -8,410.099764 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:23 | 11661094619415922693389733249849877229464282538106745317571321751765687851381537597986288840418269051853449975304087573460671535822311741174885630769824042 | PO_1166109461941592269338973 | {"aniso_di_pol": 14.102070426119955, "di_moment_1": -0.1962, "di_moment_2": 0.5304, "di_moment_3": 0.2211, "di_pol_1": 72.19334493160221, "di_pol_2": 83.05684501406158, "di_pol_3": 76.77804781831946, "di_pol_4": 2.435553656199301, "di_pol_5": 2.641232016465316, "di_pol_6": 4.861930047453781, "homo_energy": -0.282, "iso_di_pol": 77.34274592132775, "lumo_energy": 0.0, "quad_moment_1": 0.7315, "quad_moment_2": -0.0845, "quad_moment_3": -0.6469, "quad_moment_4": 2.237, "quad_moment_5": -0.2018, "quad_moment_6": -0.864, "hash": "6806236262831855513894322176901408443064932299821738316016145591301650210185935351212126976034410142639360922306709714815739349150331448587602706044138307", "id": "MD_6806236262831855513894322"} | MD_6806236262831855513894322 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10054119828528255486289402740827644846158659834471620865030759048440311774384769561006628031302913414371485817223486284612604662569366138895627889348376994 | CO_1005411982852825548628940 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H12O | C6H12O | A12B6C | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.9529431396,
-1.9026112233,
-1.2656296897
],
[
-0.6094517796,
-1.3671331533,
0.1258784703
],
[
0.2031615104,
-0.0781557133,
0.1058448603
],
[
1.4466082104,
-0.3919748233,
-0.5432759997
],
[
-0.4818961796,
1.2109733267,
-0.4592527897
],
[
0.0449636904,
2.0114658667,
0.7644286503
],
[
0.3937719004,
0.6691165267,
1.4654065503
],
[
-1.5365772496,
-2.8313429933,
-1.1957306397
],
[
-0.0401526796,
-2.1120134333,
-1.8387851997
],
[
-1.5507746996,
-1.1760465533,
-1.8370912697
],
[
-0.0335699596,
-2.1201939433,
0.6900803703
],
[
-1.5319837796,
-1.1785923433,
0.6983193103
],
[
1.9753571504,
0.4226281167,
-0.5966558497
],
[
-1.5787169496,
1.1258348967,
-0.4671858997
],
[
-0.1494710796,
1.5256195667,
-1.4588433897
],
[
0.9334093004,
2.6161148067,
0.5305773303
],
[
-0.6786707196,
2.6601192567,
1.2753423303
],
[
1.3915164604,
0.5708167967,
1.9160754503
],
[
-0.3588674896,
0.3709206367,
2.2100491403
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1079828319936125886621548787762015177290034759890060284758205113895041905458932846622963538927172005826168976487343297490224840393335841164824961927885737 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,467.685347 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:23 | 6790237243902476560614033915736060993536093988209336191364741832540145071956015362193175616455973201764051198047946559295812320373403654866488136390816717 | PO_6790237243902476560614033 | {"aniso_di_pol": 14.102070426119955, "di_moment_1": -0.1962, "di_moment_2": 0.5304, "di_moment_3": 0.2211, "di_pol_1": 72.19334493160221, "di_pol_2": 83.05684501406158, "di_pol_3": 76.77804781831946, "di_pol_4": 2.435553656199301, "di_pol_5": 2.641232016465316, "di_pol_6": 4.861930047453781, "homo_energy": -0.282, "iso_di_pol": 77.34274592132775, "lumo_energy": 0.0, "quad_moment_1": 0.7315, "quad_moment_2": -0.0845, "quad_moment_3": -0.6469, "quad_moment_4": 2.237, "quad_moment_5": -0.2018, "quad_moment_6": -0.864, "hash": "6806236262831855513894322176901408443064932299821738316016145591301650210185935351212126976034410142639360922306709714815739349150331448587602706044138307", "id": "MD_6806236262831855513894322"} | MD_6806236262831855513894322 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10054119828528255486289402740827644846158659834471620865030759048440311774384769561006628031302913414371485817223486284612604662569366138895627889348376994 | CO_1005411982852825548628940 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H12O | C6H12O | A12B6C | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.9529431396,
-1.9026112233,
-1.2656296897
],
[
-0.6094517796,
-1.3671331533,
0.1258784703
],
[
0.2031615104,
-0.0781557133,
0.1058448603
],
[
1.4466082104,
-0.3919748233,
-0.5432759997
],
[
-0.4818961796,
1.2109733267,
-0.4592527897
],
[
0.0449636904,
2.0114658667,
0.7644286503
],
[
0.3937719004,
0.6691165267,
1.4654065503
],
[
-1.5365772496,
-2.8313429933,
-1.1957306397
],
[
-0.0401526796,
-2.1120134333,
-1.8387851997
],
[
-1.5507746996,
-1.1760465533,
-1.8370912697
],
[
-0.0335699596,
-2.1201939433,
0.6900803703
],
[
-1.5319837796,
-1.1785923433,
0.6983193103
],
[
1.9753571504,
0.4226281167,
-0.5966558497
],
[
-1.5787169496,
1.1258348967,
-0.4671858997
],
[
-0.1494710796,
1.5256195667,
-1.4588433897
],
[
0.9334093004,
2.6161148067,
0.5305773303
],
[
-0.6786707196,
2.6601192567,
1.2753423303
],
[
1.3915164604,
0.5708167967,
1.9160754503
],
[
-0.3588674896,
0.3709206367,
2.2100491403
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1079828319936125886621548787762015177290034759890060284758205113895041905458932846622963538927172005826168976487343297490224840393335841164824961927885737 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,460.482848 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:23 | 4901051517988245919300450241707185970353990760104209295568701970667782423601680555511596333385780133979294605757345225636599629933704566874641205037076079 | PO_4901051517988245919300450 | {"aniso_di_pol": 14.102070426119955, "di_moment_1": -0.1962, "di_moment_2": 0.5304, "di_moment_3": 0.2211, "di_pol_1": 72.19334493160221, "di_pol_2": 83.05684501406158, "di_pol_3": 76.77804781831946, "di_pol_4": 2.435553656199301, "di_pol_5": 2.641232016465316, "di_pol_6": 4.861930047453781, "homo_energy": -0.282, "iso_di_pol": 77.34274592132775, "lumo_energy": 0.0, "quad_moment_1": 0.7315, "quad_moment_2": -0.0845, "quad_moment_3": -0.6469, "quad_moment_4": 2.237, "quad_moment_5": -0.2018, "quad_moment_6": -0.864, "hash": "6806236262831855513894322176901408443064932299821738316016145591301650210185935351212126976034410142639360922306709714815739349150331448587602706044138307", "id": "MD_6806236262831855513894322"} | MD_6806236262831855513894322 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10054119828528255486289402740827644846158659834471620865030759048440311774384769561006628031302913414371485817223486284612604662569366138895627889348376994 | CO_1005411982852825548628940 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H12O | C6H12O | A12B6C | [
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.9529431396,
-1.9026112233,
-1.2656296897
],
[
-0.6094517796,
-1.3671331533,
0.1258784703
],
[
0.2031615104,
-0.0781557133,
0.1058448603
],
[
1.4466082104,
-0.3919748233,
-0.5432759997
],
[
-0.4818961796,
1.2109733267,
-0.4592527897
],
[
0.0449636904,
2.0114658667,
0.7644286503
],
[
0.3937719004,
0.6691165267,
1.4654065503
],
[
-1.5365772496,
-2.8313429933,
-1.1957306397
],
[
-0.0401526796,
-2.1120134333,
-1.8387851997
],
[
-1.5507746996,
-1.1760465533,
-1.8370912697
],
[
-0.0335699596,
-2.1201939433,
0.6900803703
],
[
-1.5319837796,
-1.1785923433,
0.6983193103
],
[
1.9753571504,
0.4226281167,
-0.5966558497
],
[
-1.5787169496,
1.1258348967,
-0.4671858997
],
[
-0.1494710796,
1.5256195667,
-1.4588433897
],
[
0.9334093004,
2.6161148067,
0.5305773303
],
[
-0.6786707196,
2.6601192567,
1.2753423303
],
[
1.3915164604,
0.5708167967,
1.9160754503
],
[
-0.3588674896,
0.3709206367,
2.2100491403
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1079828319936125886621548787762015177290034759890060284758205113895041905458932846622963538927172005826168976487343297490224840393335841164824961927885737 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,465.487077 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:23 | 5300756781342212205794526354131233793128409168342803059520913965326898116772277537125145342141498615008173965834306456779149898671750352202289681734577378 | PO_5300756781342212205794526 | {"aniso_di_pol": 14.102070426119955, "di_moment_1": -0.1962, "di_moment_2": 0.5304, "di_moment_3": 0.2211, "di_pol_1": 72.19334493160221, "di_pol_2": 83.05684501406158, "di_pol_3": 76.77804781831946, "di_pol_4": 2.435553656199301, "di_pol_5": 2.641232016465316, "di_pol_6": 4.861930047453781, "homo_energy": -0.282, "iso_di_pol": 77.34274592132775, "lumo_energy": 0.0, "quad_moment_1": 0.7315, "quad_moment_2": -0.0845, "quad_moment_3": -0.6469, "quad_moment_4": 2.237, "quad_moment_5": -0.2018, "quad_moment_6": -0.864, "hash": "6806236262831855513894322176901408443064932299821738316016145591301650210185935351212126976034410142639360922306709714815739349150331448587602706044138307", "id": "MD_6806236262831855513894322"} | MD_6806236262831855513894322 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10054119828528255486289402740827644846158659834471620865030759048440311774384769561006628031302913414371485817223486284612604662569366138895627889348376994 | CO_1005411982852825548628940 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H12N2 | C5H12N2 | A12B5C2 | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.1584290669,
-0.6658962255,
-0.4150012517
],
[
-1.9556173669,
-0.3598910055,
0.3539983883
],
[
-0.8652053369,
0.1548436945,
-0.4765514717
],
[
0.3953242931,
0.3504442245,
0.3295165383
],
[
1.3275495931,
-0.8279916255,
0.5805908483
],
[
1.7634580931,
0.2880378545,
-0.3258654617
],
[
2.8860875331,
1.1225569445,
0.0513234383
],
[
-3.9165885269,
-1.1099930755,
0.2450584783
],
[
-2.9913123469,
-1.3566070155,
-1.2700157317
],
[
-3.5793236769,
0.2669102045,
-0.8223217217
],
[
-1.6278748569,
-1.2044307755,
0.8303625483
],
[
-1.1950555569,
1.1212632145,
-0.8998725017
],
[
-0.6415507369,
-0.5055622755,
-1.3476673217
],
[
0.3017151031,
1.0565062645,
1.1599090983
],
[
1.0828886631,
-1.7920565355,
0.1296505283
],
[
1.8063010031,
-0.9002471255,
1.5594413283
],
[
1.7629541931,
0.0525589745,
-1.3947924117
],
[
2.9816012531,
1.1490515945,
1.0689931083
],
[
2.7267688731,
2.0873174445,
-0.2521334017
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13061274029784408565411743068630848854251476827454409951338483953255350033767344483608751097522381888282853401084073114787861940033908845997599925003874098 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,360.786081 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:19:28 | 2095994224863055228760589778353530287824819842626617667824305945965875998001452158535866266741783541547848949867841567811057898366596223615220464545131233 | PO_2095994224863055228760589 | {"aniso_di_pol": 25.967883791966848, "di_moment_1": -0.2638, "di_moment_2": -0.0525, "di_moment_3": 0.0125, "di_pol_1": 96.85635574802654, "di_pol_2": 74.65541156701111, "di_pol_3": 72.84427824542591, "di_pol_4": 6.227466061813689, "di_pol_5": 2.54618557786938, "di_pol_6": -0.849864454900763, "homo_energy": -0.244, "iso_di_pol": 81.45201518682119, "lumo_energy": 0.001, "quad_moment_1": -4.5917, "quad_moment_2": 3.4191, "quad_moment_3": 1.1726, "quad_moment_4": 2.2111, "quad_moment_5": 3.261, "quad_moment_6": -0.3683, "hash": "8512803930320937270588634024544113831550345442312500803036527568277484412938929011419531949888780190850389801083140257989173677506538048053940765316525086", "id": "MD_8512803930320937270588634"} | MD_8512803930320937270588634 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10060236267210470841649239981051106663431836767887540787723061724436261014470698057167261758357698322830169202515899713708656801095150051281606077409252433 | CO_1006023626721047084164923 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H12N2 | C5H12N2 | A12B5C2 | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.1584290669,
-0.6658962255,
-0.4150012517
],
[
-1.9556173669,
-0.3598910055,
0.3539983883
],
[
-0.8652053369,
0.1548436945,
-0.4765514717
],
[
0.3953242931,
0.3504442245,
0.3295165383
],
[
1.3275495931,
-0.8279916255,
0.5805908483
],
[
1.7634580931,
0.2880378545,
-0.3258654617
],
[
2.8860875331,
1.1225569445,
0.0513234383
],
[
-3.9165885269,
-1.1099930755,
0.2450584783
],
[
-2.9913123469,
-1.3566070155,
-1.2700157317
],
[
-3.5793236769,
0.2669102045,
-0.8223217217
],
[
-1.6278748569,
-1.2044307755,
0.8303625483
],
[
-1.1950555569,
1.1212632145,
-0.8998725017
],
[
-0.6415507369,
-0.5055622755,
-1.3476673217
],
[
0.3017151031,
1.0565062645,
1.1599090983
],
[
1.0828886631,
-1.7920565355,
0.1296505283
],
[
1.8063010031,
-0.9002471255,
1.5594413283
],
[
1.7629541931,
0.0525589745,
-1.3947924117
],
[
2.9816012531,
1.1490515945,
1.0689931083
],
[
2.7267688731,
2.0873174445,
-0.2521334017
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13061274029784408565411743068630848854251476827454409951338483953255350033767344483608751097522381888282853401084073114787861940033908845997599925003874098 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,355.682131 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:19:28 | 9743240613147878043458375906513215913951581028824582001808220609474534726770879716441459293743555687051272652609490223697936701697173750458639311663632701 | PO_9743240613147878043458375 | {"aniso_di_pol": 25.967883791966848, "di_moment_1": -0.2638, "di_moment_2": -0.0525, "di_moment_3": 0.0125, "di_pol_1": 96.85635574802654, "di_pol_2": 74.65541156701111, "di_pol_3": 72.84427824542591, "di_pol_4": 6.227466061813689, "di_pol_5": 2.54618557786938, "di_pol_6": -0.849864454900763, "homo_energy": -0.244, "iso_di_pol": 81.45201518682119, "lumo_energy": 0.001, "quad_moment_1": -4.5917, "quad_moment_2": 3.4191, "quad_moment_3": 1.1726, "quad_moment_4": 2.2111, "quad_moment_5": 3.261, "quad_moment_6": -0.3683, "hash": "8512803930320937270588634024544113831550345442312500803036527568277484412938929011419531949888780190850389801083140257989173677506538048053940765316525086", "id": "MD_8512803930320937270588634"} | MD_8512803930320937270588634 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10060236267210470841649239981051106663431836767887540787723061724436261014470698057167261758357698322830169202515899713708656801095150051281606077409252433 | CO_1006023626721047084164923 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H12N2 | C5H12N2 | A12B5C2 | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.1584290669,
-0.6658962255,
-0.4150012517
],
[
-1.9556173669,
-0.3598910055,
0.3539983883
],
[
-0.8652053369,
0.1548436945,
-0.4765514717
],
[
0.3953242931,
0.3504442245,
0.3295165383
],
[
1.3275495931,
-0.8279916255,
0.5805908483
],
[
1.7634580931,
0.2880378545,
-0.3258654617
],
[
2.8860875331,
1.1225569445,
0.0513234383
],
[
-3.9165885269,
-1.1099930755,
0.2450584783
],
[
-2.9913123469,
-1.3566070155,
-1.2700157317
],
[
-3.5793236769,
0.2669102045,
-0.8223217217
],
[
-1.6278748569,
-1.2044307755,
0.8303625483
],
[
-1.1950555569,
1.1212632145,
-0.8998725017
],
[
-0.6415507369,
-0.5055622755,
-1.3476673217
],
[
0.3017151031,
1.0565062645,
1.1599090983
],
[
1.0828886631,
-1.7920565355,
0.1296505283
],
[
1.8063010031,
-0.9002471255,
1.5594413283
],
[
1.7629541931,
0.0525589745,
-1.3947924117
],
[
2.9816012531,
1.1490515945,
1.0689931083
],
[
2.7267688731,
2.0873174445,
-0.2521334017
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13061274029784408565411743068630848854251476827454409951338483953255350033767344483608751097522381888282853401084073114787861940033908845997599925003874098 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,362.963371 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:19:28 | 8742809128732700305224401188458214992419638669364178856427273935677113050340339855852076329288572778878097869647745597880118480170680305360591039411379170 | PO_8742809128732700305224401 | {"aniso_di_pol": 25.967883791966848, "di_moment_1": -0.2638, "di_moment_2": -0.0525, "di_moment_3": 0.0125, "di_pol_1": 96.85635574802654, "di_pol_2": 74.65541156701111, "di_pol_3": 72.84427824542591, "di_pol_4": 6.227466061813689, "di_pol_5": 2.54618557786938, "di_pol_6": -0.849864454900763, "homo_energy": -0.244, "iso_di_pol": 81.45201518682119, "lumo_energy": 0.001, "quad_moment_1": -4.5917, "quad_moment_2": 3.4191, "quad_moment_3": 1.1726, "quad_moment_4": 2.2111, "quad_moment_5": 3.261, "quad_moment_6": -0.3683, "hash": "8512803930320937270588634024544113831550345442312500803036527568277484412938929011419531949888780190850389801083140257989173677506538048053940765316525086", "id": "MD_8512803930320937270588634"} | MD_8512803930320937270588634 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10060236267210470841649239981051106663431836767887540787723061724436261014470698057167261758357698322830169202515899713708656801095150051281606077409252433 | CO_1006023626721047084164923 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H12N2 | C5H12N2 | A12B5C2 | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
]
| 3 | 19 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-3.1584290669,
-0.6658962255,
-0.4150012517
],
[
-1.9556173669,
-0.3598910055,
0.3539983883
],
[
-0.8652053369,
0.1548436945,
-0.4765514717
],
[
0.3953242931,
0.3504442245,
0.3295165383
],
[
1.3275495931,
-0.8279916255,
0.5805908483
],
[
1.7634580931,
0.2880378545,
-0.3258654617
],
[
2.8860875331,
1.1225569445,
0.0513234383
],
[
-3.9165885269,
-1.1099930755,
0.2450584783
],
[
-2.9913123469,
-1.3566070155,
-1.2700157317
],
[
-3.5793236769,
0.2669102045,
-0.8223217217
],
[
-1.6278748569,
-1.2044307755,
0.8303625483
],
[
-1.1950555569,
1.1212632145,
-0.8998725017
],
[
-0.6415507369,
-0.5055622755,
-1.3476673217
],
[
0.3017151031,
1.0565062645,
1.1599090983
],
[
1.0828886631,
-1.7920565355,
0.1296505283
],
[
1.8063010031,
-0.9002471255,
1.5594413283
],
[
1.7629541931,
0.0525589745,
-1.3947924117
],
[
2.9816012531,
1.1490515945,
1.0689931083
],
[
2.7267688731,
2.0873174445,
-0.2521334017
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 13061274029784408565411743068630848854251476827454409951338483953255350033767344483608751097522381888282853401084073114787861940033908845997599925003874098 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -8,305.198286 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:19:28 | 11084119350029335092576704131154208163483705131179991262480575681035969743977537483671539765424180384835475294613161627608417211041791884034751548643286899 | PO_1108411935002933509257670 | {"aniso_di_pol": 25.967883791966848, "di_moment_1": -0.2638, "di_moment_2": -0.0525, "di_moment_3": 0.0125, "di_pol_1": 96.85635574802654, "di_pol_2": 74.65541156701111, "di_pol_3": 72.84427824542591, "di_pol_4": 6.227466061813689, "di_pol_5": 2.54618557786938, "di_pol_6": -0.849864454900763, "homo_energy": -0.244, "iso_di_pol": 81.45201518682119, "lumo_energy": 0.001, "quad_moment_1": -4.5917, "quad_moment_2": 3.4191, "quad_moment_3": 1.1726, "quad_moment_4": 2.2111, "quad_moment_5": 3.261, "quad_moment_6": -0.3683, "hash": "8512803930320937270588634024544113831550345442312500803036527568277484412938929011419531949888780190850389801083140257989173677506538048053940765316525086", "id": "MD_8512803930320937270588634"} | MD_8512803930320937270588634 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10060236267210470841649239981051106663431836767887540787723061724436261014470698057167261758357698322830169202515899713708656801095150051281606077409252433 | CO_1006023626721047084164923 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6O | C4H6O | A6B4C | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
]
| 3 | 11 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.6366157005,
-1.9871304265,
0.6372694681
],
[
-0.6372742605,
-0.8831933465,
0.1196814281
],
[
0.4729001895,
0.0877731635,
0.1770387281
],
[
0.6826217995,
0.9886723135,
-1.0392037819
],
[
0.1079850695,
1.5713458835,
0.2047219881
],
[
-1.5301066505,
-0.5207766465,
-0.4628652419
],
[
1.3521768695,
-0.2359790565,
0.7346767881
],
[
0.0177456095,
0.8334403935,
-1.8903413119
],
[
1.7174519995,
1.2079557935,
-1.2990896819
],
[
0.7330775495,
2.2061079735,
0.8315619581
],
[
-0.9548165605,
1.8187068735,
0.2144715681
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1272016684011207764671719156379483626877161529013972179818000783345271565259126936623898626399189288391936432313660615821830510470439352324781351920110853 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -6,292.634906 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:58 | 6977012588424437690423755353265341280181826576476417033664446509218849705435346053208208232097596319275826907163497270689833937566735721994555386352913066 | PO_6977012588424437690423755 | {"aniso_di_pol": 19.182010505008893, "di_moment_1": 0.304, "di_moment_2": 1.3298, "di_moment_3": -0.4829, "di_pol_1": 47.02263557953562, "di_pol_2": 61.03449939724307, "di_pol_3": 46.53530337732193, "di_pol_4": 4.353026989872476, "di_pol_5": -0.668832457543874, "di_pol_6": -5.954346640595397, "homo_energy": -0.28, "iso_di_pol": 51.5308127847002, "lumo_energy": -0.023, "quad_moment_1": 2.6917, "quad_moment_2": -3.8045, "quad_moment_3": 1.1128, "quad_moment_4": -0.9602, "quad_moment_5": 0.9126, "quad_moment_6": 2.1303, "hash": "1266273971996929693995067345738160747093947830887401460382693786357836777157113249198034231459286861040655885636627316027904871469248821003644911697941767", "id": "MD_1266273971996929693995067"} | MD_1266273971996929693995067 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10066750263687270347566662271880487820182881734919923292262273243485948703901454453918098195918021990368951125669217929639949046730963284243263840684395689 | CO_1006675026368727034756666 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6O | C4H6O | A6B4C | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
]
| 3 | 11 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.6366157005,
-1.9871304265,
0.6372694681
],
[
-0.6372742605,
-0.8831933465,
0.1196814281
],
[
0.4729001895,
0.0877731635,
0.1770387281
],
[
0.6826217995,
0.9886723135,
-1.0392037819
],
[
0.1079850695,
1.5713458835,
0.2047219881
],
[
-1.5301066505,
-0.5207766465,
-0.4628652419
],
[
1.3521768695,
-0.2359790565,
0.7346767881
],
[
0.0177456095,
0.8334403935,
-1.8903413119
],
[
1.7174519995,
1.2079557935,
-1.2990896819
],
[
0.7330775495,
2.2061079735,
0.8315619581
],
[
-0.9548165605,
1.8187068735,
0.2144715681
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1272016684011207764671719156379483626877161529013972179818000783345271565259126936623898626399189288391936432313660615821830510470439352324781351920110853 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -6,294.271988 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:58 | 4480199177515775783918483047092771879730129017781960093721423976425228516686332709623160544996360595874533793420826209538054561894719183605523397421678530 | PO_4480199177515775783918483 | {"aniso_di_pol": 19.182010505008893, "di_moment_1": 0.304, "di_moment_2": 1.3298, "di_moment_3": -0.4829, "di_pol_1": 47.02263557953562, "di_pol_2": 61.03449939724307, "di_pol_3": 46.53530337732193, "di_pol_4": 4.353026989872476, "di_pol_5": -0.668832457543874, "di_pol_6": -5.954346640595397, "homo_energy": -0.28, "iso_di_pol": 51.5308127847002, "lumo_energy": -0.023, "quad_moment_1": 2.6917, "quad_moment_2": -3.8045, "quad_moment_3": 1.1128, "quad_moment_4": -0.9602, "quad_moment_5": 0.9126, "quad_moment_6": 2.1303, "hash": "1266273971996929693995067345738160747093947830887401460382693786357836777157113249198034231459286861040655885636627316027904871469248821003644911697941767", "id": "MD_1266273971996929693995067"} | MD_1266273971996929693995067 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10066750263687270347566662271880487820182881734919923292262273243485948703901454453918098195918021990368951125669217929639949046730963284243263840684395689 | CO_1006675026368727034756666 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6O | C4H6O | A6B4C | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
]
| 3 | 11 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.6366157005,
-1.9871304265,
0.6372694681
],
[
-0.6372742605,
-0.8831933465,
0.1196814281
],
[
0.4729001895,
0.0877731635,
0.1770387281
],
[
0.6826217995,
0.9886723135,
-1.0392037819
],
[
0.1079850695,
1.5713458835,
0.2047219881
],
[
-1.5301066505,
-0.5207766465,
-0.4628652419
],
[
1.3521768695,
-0.2359790565,
0.7346767881
],
[
0.0177456095,
0.8334403935,
-1.8903413119
],
[
1.7174519995,
1.2079557935,
-1.2990896819
],
[
0.7330775495,
2.2061079735,
0.8315619581
],
[
-0.9548165605,
1.8187068735,
0.2144715681
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1272016684011207764671719156379483626877161529013972179818000783345271565259126936623898626399189288391936432313660615821830510470439352324781351920110853 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -6,288.789983 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:58 | 9088511360433988849945930701826615381832492601916254419344493018906608070476761527007112748928903353619967497392722171304364664960220392782042844840905690 | PO_9088511360433988849945930 | {"aniso_di_pol": 19.182010505008893, "di_moment_1": 0.304, "di_moment_2": 1.3298, "di_moment_3": -0.4829, "di_pol_1": 47.02263557953562, "di_pol_2": 61.03449939724307, "di_pol_3": 46.53530337732193, "di_pol_4": 4.353026989872476, "di_pol_5": -0.668832457543874, "di_pol_6": -5.954346640595397, "homo_energy": -0.28, "iso_di_pol": 51.5308127847002, "lumo_energy": -0.023, "quad_moment_1": 2.6917, "quad_moment_2": -3.8045, "quad_moment_3": 1.1128, "quad_moment_4": -0.9602, "quad_moment_5": 0.9126, "quad_moment_6": 2.1303, "hash": "1266273971996929693995067345738160747093947830887401460382693786357836777157113249198034231459286861040655885636627316027904871469248821003644911697941767", "id": "MD_1266273971996929693995067"} | MD_1266273971996929693995067 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10066750263687270347566662271880487820182881734919923292262273243485948703901454453918098195918021990368951125669217929639949046730963284243263840684395689 | CO_1006675026368727034756666 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H6O | C4H6O | A6B4C | [
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.36363636363636365,
0.5454545454545454,
0.09090909090909091
]
| 3 | 11 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.6366157005,
-1.9871304265,
0.6372694681
],
[
-0.6372742605,
-0.8831933465,
0.1196814281
],
[
0.4729001895,
0.0877731635,
0.1770387281
],
[
0.6826217995,
0.9886723135,
-1.0392037819
],
[
0.1079850695,
1.5713458835,
0.2047219881
],
[
-1.5301066505,
-0.5207766465,
-0.4628652419
],
[
1.3521768695,
-0.2359790565,
0.7346767881
],
[
0.0177456095,
0.8334403935,
-1.8903413119
],
[
1.7174519995,
1.2079557935,
-1.2990896819
],
[
0.7330775495,
2.2061079735,
0.8315619581
],
[
-0.9548165605,
1.8187068735,
0.2144715681
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 1272016684011207764671719156379483626877161529013972179818000783345271565259126936623898626399189288391936432313660615821830510470439352324781351920110853 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -6,253.619142 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:58 | 3609143486788628674684709816987560862598846732612483577621122413905206128315546521099946056738412139720864354763109457729602026597035676141122669581641690 | PO_3609143486788628674684709 | {"aniso_di_pol": 19.182010505008893, "di_moment_1": 0.304, "di_moment_2": 1.3298, "di_moment_3": -0.4829, "di_pol_1": 47.02263557953562, "di_pol_2": 61.03449939724307, "di_pol_3": 46.53530337732193, "di_pol_4": 4.353026989872476, "di_pol_5": -0.668832457543874, "di_pol_6": -5.954346640595397, "homo_energy": -0.28, "iso_di_pol": 51.5308127847002, "lumo_energy": -0.023, "quad_moment_1": 2.6917, "quad_moment_2": -3.8045, "quad_moment_3": 1.1128, "quad_moment_4": -0.9602, "quad_moment_5": 0.9126, "quad_moment_6": 2.1303, "hash": "1266273971996929693995067345738160747093947830887401460382693786357836777157113249198034231459286861040655885636627316027904871469248821003644911697941767", "id": "MD_1266273971996929693995067"} | MD_1266273971996929693995067 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10066750263687270347566662271880487820182881734919923292262273243485948703901454453918098195918021990368951125669217929639949046730963284243263840684395689 | CO_1006675026368727034756666 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H11NO | C4H11NO | A11B4CD | [
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.23529411764705882,
0.6470588235294118,
0.058823529411764705,
0.058823529411764705
]
| 4 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.1469921126,
-0.601204083,
0.671409495
],
[
-0.6334979026,
-0.507390843,
0.448753825
],
[
-0.1582249226,
-1.292799903,
-0.720134365
],
[
-0.1590843326,
0.947005087,
0.306730975
],
[
1.3646026674,
1.096572067,
0.248079185
],
[
1.9451811474,
0.522287117,
-0.918940495
],
[
-2.4536970426,
-0.060064283,
1.579335435
],
[
-2.4672483926,
-1.648606573,
0.777927555
],
[
-2.6925719726,
-0.164145043,
-0.180464295
],
[
-0.1211082226,
-0.939827033,
1.327441735
],
[
-0.7053678626,
-1.030122703,
-1.547284285
],
[
-0.3370931426,
-2.288775943,
-0.566668095
],
[
-0.5415436526,
1.526231967,
1.163821215
],
[
-0.6028434526,
1.391121607,
-0.602944105
],
[
1.8033889074,
0.655358217,
1.169170325
],
[
1.6327201274,
2.165228317,
0.245813945
],
[
1.4813200674,
-0.344989513,
-1.023525795
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12150129408688835534017305825757257915279494816798738505108861601778327498503927922637216602554600309437279075107202952950956715392161786209130238753012636 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,861.131732 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:01:32 | 12196745147030485980556968159536001875189374359462511948782069727348739198449513497540482746913290231751927812797781210708606573271929911527397225804368401 | PO_1219674514703048598055696 | {"aniso_di_pol": 13.52071628458722, "di_moment_1": -1.2622, "di_moment_2": -0.5208, "di_moment_3": 0.4998, "di_pol_1": 71.71998341129448, "di_pol_2": 66.07070618861599, "di_pol_3": 62.9026754630931, "di_pol_4": 4.850379330800912, "di_pol_5": -3.221821756579409, "di_pol_6": 2.661014090019158, "homo_energy": -0.272, "iso_di_pol": 66.89778835433452, "lumo_energy": -0.003, "quad_moment_1": -3.9501, "quad_moment_2": 3.2271, "quad_moment_3": 0.723, "quad_moment_4": -0.1772, "quad_moment_5": 3.256, "quad_moment_6": 1.5902, "hash": "9520018086348287304212986723520481397600272855948603817930225568634681087160048851666243102364389959676329290731132996433057820602310424704604918220483224", "id": "MD_9520018086348287304212986"} | MD_9520018086348287304212986 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10067533818150600477297094231594891267791247350049538368505728490607822928573069576772343872466783915834146525102991870974519645237482850193840391035631713 | CO_1006753381815060047729709 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H11NO | C4H11NO | A11B4CD | [
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.23529411764705882,
0.6470588235294118,
0.058823529411764705,
0.058823529411764705
]
| 4 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.1469921126,
-0.601204083,
0.671409495
],
[
-0.6334979026,
-0.507390843,
0.448753825
],
[
-0.1582249226,
-1.292799903,
-0.720134365
],
[
-0.1590843326,
0.947005087,
0.306730975
],
[
1.3646026674,
1.096572067,
0.248079185
],
[
1.9451811474,
0.522287117,
-0.918940495
],
[
-2.4536970426,
-0.060064283,
1.579335435
],
[
-2.4672483926,
-1.648606573,
0.777927555
],
[
-2.6925719726,
-0.164145043,
-0.180464295
],
[
-0.1211082226,
-0.939827033,
1.327441735
],
[
-0.7053678626,
-1.030122703,
-1.547284285
],
[
-0.3370931426,
-2.288775943,
-0.566668095
],
[
-0.5415436526,
1.526231967,
1.163821215
],
[
-0.6028434526,
1.391121607,
-0.602944105
],
[
1.8033889074,
0.655358217,
1.169170325
],
[
1.6327201274,
2.165228317,
0.245813945
],
[
1.4813200674,
-0.344989513,
-1.023525795
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12150129408688835534017305825757257915279494816798738505108861601778327498503927922637216602554600309437279075107202952950956715392161786209130238753012636 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,865.882603 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:01:32 | 8588805392418106523424896018693082113687807506005478047897313657316134853815350035563292340841091861376303075486300521686274716666992511015756356929685896 | PO_8588805392418106523424896 | {"aniso_di_pol": 13.52071628458722, "di_moment_1": -1.2622, "di_moment_2": -0.5208, "di_moment_3": 0.4998, "di_pol_1": 71.71998341129448, "di_pol_2": 66.07070618861599, "di_pol_3": 62.9026754630931, "di_pol_4": 4.850379330800912, "di_pol_5": -3.221821756579409, "di_pol_6": 2.661014090019158, "homo_energy": -0.272, "iso_di_pol": 66.89778835433452, "lumo_energy": -0.003, "quad_moment_1": -3.9501, "quad_moment_2": 3.2271, "quad_moment_3": 0.723, "quad_moment_4": -0.1772, "quad_moment_5": 3.256, "quad_moment_6": 1.5902, "hash": "9520018086348287304212986723520481397600272855948603817930225568634681087160048851666243102364389959676329290731132996433057820602310424704604918220483224", "id": "MD_9520018086348287304212986"} | MD_9520018086348287304212986 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10067533818150600477297094231594891267791247350049538368505728490607822928573069576772343872466783915834146525102991870974519645237482850193840391035631713 | CO_1006753381815060047729709 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H11NO | C4H11NO | A11B4CD | [
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.23529411764705882,
0.6470588235294118,
0.058823529411764705,
0.058823529411764705
]
| 4 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.1469921126,
-0.601204083,
0.671409495
],
[
-0.6334979026,
-0.507390843,
0.448753825
],
[
-0.1582249226,
-1.292799903,
-0.720134365
],
[
-0.1590843326,
0.947005087,
0.306730975
],
[
1.3646026674,
1.096572067,
0.248079185
],
[
1.9451811474,
0.522287117,
-0.918940495
],
[
-2.4536970426,
-0.060064283,
1.579335435
],
[
-2.4672483926,
-1.648606573,
0.777927555
],
[
-2.6925719726,
-0.164145043,
-0.180464295
],
[
-0.1211082226,
-0.939827033,
1.327441735
],
[
-0.7053678626,
-1.030122703,
-1.547284285
],
[
-0.3370931426,
-2.288775943,
-0.566668095
],
[
-0.5415436526,
1.526231967,
1.163821215
],
[
-0.6028434526,
1.391121607,
-0.602944105
],
[
1.8033889074,
0.655358217,
1.169170325
],
[
1.6327201274,
2.165228317,
0.245813945
],
[
1.4813200674,
-0.344989513,
-1.023525795
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12150129408688835534017305825757257915279494816798738505108861601778327498503927922637216602554600309437279075107202952950956715392161786209130238753012636 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -7,815.677242 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:01:32 | 1340802912352567854948994790608198554930575401398761843698506498182097425489670958217225622621317760910058466478839190143785849647738247517731376353409392 | PO_1340802912352567854948994 | {"aniso_di_pol": 13.52071628458722, "di_moment_1": -1.2622, "di_moment_2": -0.5208, "di_moment_3": 0.4998, "di_pol_1": 71.71998341129448, "di_pol_2": 66.07070618861599, "di_pol_3": 62.9026754630931, "di_pol_4": 4.850379330800912, "di_pol_5": -3.221821756579409, "di_pol_6": 2.661014090019158, "homo_energy": -0.272, "iso_di_pol": 66.89778835433452, "lumo_energy": -0.003, "quad_moment_1": -3.9501, "quad_moment_2": 3.2271, "quad_moment_3": 0.723, "quad_moment_4": -0.1772, "quad_moment_5": 3.256, "quad_moment_6": 1.5902, "hash": "9520018086348287304212986723520481397600272855948603817930225568634681087160048851666243102364389959676329290731132996433057820602310424704604918220483224", "id": "MD_9520018086348287304212986"} | MD_9520018086348287304212986 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10067533818150600477297094231594891267791247350049538368505728490607822928573069576772343872466783915834146525102991870974519645237482850193840391035631713 | CO_1006753381815060047729709 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C4H11NO | C4H11NO | A11B4CD | [
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N",
"O"
]
| [
0.23529411764705882,
0.6470588235294118,
0.058823529411764705,
0.058823529411764705
]
| 4 | 17 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.1469921126,
-0.601204083,
0.671409495
],
[
-0.6334979026,
-0.507390843,
0.448753825
],
[
-0.1582249226,
-1.292799903,
-0.720134365
],
[
-0.1590843326,
0.947005087,
0.306730975
],
[
1.3646026674,
1.096572067,
0.248079185
],
[
1.9451811474,
0.522287117,
-0.918940495
],
[
-2.4536970426,
-0.060064283,
1.579335435
],
[
-2.4672483926,
-1.648606573,
0.777927555
],
[
-2.6925719726,
-0.164145043,
-0.180464295
],
[
-0.1211082226,
-0.939827033,
1.327441735
],
[
-0.7053678626,
-1.030122703,
-1.547284285
],
[
-0.3370931426,
-2.288775943,
-0.566668095
],
[
-0.5415436526,
1.526231967,
1.163821215
],
[
-0.6028434526,
1.391121607,
-0.602944105
],
[
1.8033889074,
0.655358217,
1.169170325
],
[
1.6327201274,
2.165228317,
0.245813945
],
[
1.4813200674,
-0.344989513,
-1.023525795
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 12150129408688835534017305825757257915279494816798738505108861601778327498503927922637216602554600309437279075107202952950956715392161786209130238753012636 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -7,867.96955 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:01:32 | 682329390567918877534496530233376887436265346707264915499313006540338362516325749528955404860019533029471938828594763876650401342429152223243578636992685 | PO_6823293905679188775344965 | {"aniso_di_pol": 13.52071628458722, "di_moment_1": -1.2622, "di_moment_2": -0.5208, "di_moment_3": 0.4998, "di_pol_1": 71.71998341129448, "di_pol_2": 66.07070618861599, "di_pol_3": 62.9026754630931, "di_pol_4": 4.850379330800912, "di_pol_5": -3.221821756579409, "di_pol_6": 2.661014090019158, "homo_energy": -0.272, "iso_di_pol": 66.89778835433452, "lumo_energy": -0.003, "quad_moment_1": -3.9501, "quad_moment_2": 3.2271, "quad_moment_3": 0.723, "quad_moment_4": -0.1772, "quad_moment_5": 3.256, "quad_moment_6": 1.5902, "hash": "9520018086348287304212986723520481397600272855948603817930225568634681087160048851666243102364389959676329290731132996433057820602310424704604918220483224", "id": "MD_9520018086348287304212986"} | MD_9520018086348287304212986 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10067533818150600477297094231594891267791247350049538368505728490607822928573069576772343872466783915834146525102991870974519645237482850193840391035631713 | CO_1006753381815060047729709 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H8O | C6H8O | A8B6C | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.5333333333333333,
0.06666666666666667
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.340139843,
-2.1577197076,
0.0350831058
],
[
-0.275195413,
-1.3580172976,
0.1497726458
],
[
-0.274472833,
0.1125060824,
-0.2043380442
],
[
0.066202537,
0.9819185324,
0.9855031358
],
[
-0.744385663,
1.9185759324,
1.4879246258
],
[
0.774524637,
0.3521439524,
-1.3061099842
],
[
1.961181327,
0.1334613924,
-1.1680121442
],
[
-1.284874693,
-3.2129138176,
0.3055670658
],
[
-2.303281473,
-1.7855083276,
-0.3223766242
],
[
0.681016417,
-1.7530242876,
0.5061667658
],
[
-1.263102913,
0.3976434524,
-0.5990687042
],
[
1.053923827,
0.8084679324,
1.4232985258
],
[
-1.732873113,
2.1115109524,
1.0640473958
],
[
-0.447782303,
2.5183547224,
2.3492817058
],
[
0.368323107,
0.7513332724,
-2.2698318842
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10948684165902337340112197886663712977568824711060607467155269867045471596392483537732003299787813623748792208285363948247840231026687733097992178463744244 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,398.883859 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:29:18 | 5623103799959717146574198684186647633828971865874631822225936835464610421771908782845817257198032833151884120562537629609853229963599126901716960993406036 | PO_5623103799959717146574198 | {"aniso_di_pol": 21.24542190683231, "di_moment_1": -0.9976, "di_moment_2": 0.1113, "di_moment_3": 0.0844, "di_pol_1": 81.3234121789851, "di_pol_2": 87.65207723716951, "di_pol_3": 71.8377570779682, "di_pol_4": 3.112661171922303, "di_pol_5": -4.764224181340017, "di_pol_6": 7.397010410285379, "homo_energy": -0.273, "iso_di_pol": 80.27108216470761, "lumo_energy": -0.041, "quad_moment_1": -2.6813, "quad_moment_2": 2.1078, "quad_moment_3": 0.5735, "quad_moment_4": -0.54, "quad_moment_5": 3.4082, "quad_moment_6": 0.0317, "hash": "4374099601032872856184644256890053184586053893215113067634354079178598086773639061098612477268651062366060928099674792015603978581633765273408248437511449", "id": "MD_4374099601032872856184644"} | MD_4374099601032872856184644 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10085002203629151795952008017174568357345795519713685555631955369047579229079281773602184930715659387293943960317955459453713847637713782254347206987804186 | CO_1008500220362915179595200 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H8O | C6H8O | A8B6C | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.5333333333333333,
0.06666666666666667
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.340139843,
-2.1577197076,
0.0350831058
],
[
-0.275195413,
-1.3580172976,
0.1497726458
],
[
-0.274472833,
0.1125060824,
-0.2043380442
],
[
0.066202537,
0.9819185324,
0.9855031358
],
[
-0.744385663,
1.9185759324,
1.4879246258
],
[
0.774524637,
0.3521439524,
-1.3061099842
],
[
1.961181327,
0.1334613924,
-1.1680121442
],
[
-1.284874693,
-3.2129138176,
0.3055670658
],
[
-2.303281473,
-1.7855083276,
-0.3223766242
],
[
0.681016417,
-1.7530242876,
0.5061667658
],
[
-1.263102913,
0.3976434524,
-0.5990687042
],
[
1.053923827,
0.8084679324,
1.4232985258
],
[
-1.732873113,
2.1115109524,
1.0640473958
],
[
-0.447782303,
2.5183547224,
2.3492817058
],
[
0.368323107,
0.7513332724,
-2.2698318842
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10948684165902337340112197886663712977568824711060607467155269867045471596392483537732003299787813623748792208285363948247840231026687733097992178463744244 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,401.055968 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:29:18 | 8822333880746216287122134474606709854561849404549811286833159767171956752155548092429530714885372105883348998436295165367411324021405557110057723519072358 | PO_8822333880746216287122134 | {"aniso_di_pol": 21.24542190683231, "di_moment_1": -0.9976, "di_moment_2": 0.1113, "di_moment_3": 0.0844, "di_pol_1": 81.3234121789851, "di_pol_2": 87.65207723716951, "di_pol_3": 71.8377570779682, "di_pol_4": 3.112661171922303, "di_pol_5": -4.764224181340017, "di_pol_6": 7.397010410285379, "homo_energy": -0.273, "iso_di_pol": 80.27108216470761, "lumo_energy": -0.041, "quad_moment_1": -2.6813, "quad_moment_2": 2.1078, "quad_moment_3": 0.5735, "quad_moment_4": -0.54, "quad_moment_5": 3.4082, "quad_moment_6": 0.0317, "hash": "4374099601032872856184644256890053184586053893215113067634354079178598086773639061098612477268651062366060928099674792015603978581633765273408248437511449", "id": "MD_4374099601032872856184644"} | MD_4374099601032872856184644 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10085002203629151795952008017174568357345795519713685555631955369047579229079281773602184930715659387293943960317955459453713847637713782254347206987804186 | CO_1008500220362915179595200 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H8O | C6H8O | A8B6C | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.5333333333333333,
0.06666666666666667
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.340139843,
-2.1577197076,
0.0350831058
],
[
-0.275195413,
-1.3580172976,
0.1497726458
],
[
-0.274472833,
0.1125060824,
-0.2043380442
],
[
0.066202537,
0.9819185324,
0.9855031358
],
[
-0.744385663,
1.9185759324,
1.4879246258
],
[
0.774524637,
0.3521439524,
-1.3061099842
],
[
1.961181327,
0.1334613924,
-1.1680121442
],
[
-1.284874693,
-3.2129138176,
0.3055670658
],
[
-2.303281473,
-1.7855083276,
-0.3223766242
],
[
0.681016417,
-1.7530242876,
0.5061667658
],
[
-1.263102913,
0.3976434524,
-0.5990687042
],
[
1.053923827,
0.8084679324,
1.4232985258
],
[
-1.732873113,
2.1115109524,
1.0640473958
],
[
-0.447782303,
2.5183547224,
2.3492817058
],
[
0.368323107,
0.7513332724,
-2.2698318842
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10948684165902337340112197886663712977568824711060607467155269867045471596392483537732003299787813623748792208285363948247840231026687733097992178463744244 | 1 | Psi4 | CCSD | null | []
| null | []
| null | null | null | -8,345.964025 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:29:18 | 2322616394398354566349969780688591083165871891133129997152427948068384515816164638637819754156952474501354623386504228845010444005852824763482134981909091 | PO_2322616394398354566349969 | {"aniso_di_pol": 21.24542190683231, "di_moment_1": -0.9976, "di_moment_2": 0.1113, "di_moment_3": 0.0844, "di_pol_1": 81.3234121789851, "di_pol_2": 87.65207723716951, "di_pol_3": 71.8377570779682, "di_pol_4": 3.112661171922303, "di_pol_5": -4.764224181340017, "di_pol_6": 7.397010410285379, "homo_energy": -0.273, "iso_di_pol": 80.27108216470761, "lumo_energy": -0.041, "quad_moment_1": -2.6813, "quad_moment_2": 2.1078, "quad_moment_3": 0.5735, "quad_moment_4": -0.54, "quad_moment_5": 3.4082, "quad_moment_6": 0.0317, "hash": "4374099601032872856184644256890053184586053893215113067634354079178598086773639061098612477268651062366060928099674792015603978581633765273408248437511449", "id": "MD_4374099601032872856184644"} | MD_4374099601032872856184644 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10085002203629151795952008017174568357345795519713685555631955369047579229079281773602184930715659387293943960317955459453713847637713782254347206987804186 | CO_1008500220362915179595200 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C6H8O | C6H8O | A8B6C | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.5333333333333333,
0.06666666666666667
]
| 3 | 15 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.340139843,
-2.1577197076,
0.0350831058
],
[
-0.275195413,
-1.3580172976,
0.1497726458
],
[
-0.274472833,
0.1125060824,
-0.2043380442
],
[
0.066202537,
0.9819185324,
0.9855031358
],
[
-0.744385663,
1.9185759324,
1.4879246258
],
[
0.774524637,
0.3521439524,
-1.3061099842
],
[
1.961181327,
0.1334613924,
-1.1680121442
],
[
-1.284874693,
-3.2129138176,
0.3055670658
],
[
-2.303281473,
-1.7855083276,
-0.3223766242
],
[
0.681016417,
-1.7530242876,
0.5061667658
],
[
-1.263102913,
0.3976434524,
-0.5990687042
],
[
1.053923827,
0.8084679324,
1.4232985258
],
[
-1.732873113,
2.1115109524,
1.0640473958
],
[
-0.447782303,
2.5183547224,
2.3492817058
],
[
0.368323107,
0.7513332724,
-2.2698318842
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 10948684165902337340112197886663712977568824711060607467155269867045471596392483537732003299787813623748792208285363948247840231026687733097992178463744244 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,393.504046 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:29:18 | 6149284156245328917785546967060039933533696658779199169503934456814624848031960051267301600260482697046422418494173465161006180699509787586721066383563843 | PO_6149284156245328917785546 | {"aniso_di_pol": 21.24542190683231, "di_moment_1": -0.9976, "di_moment_2": 0.1113, "di_moment_3": 0.0844, "di_pol_1": 81.3234121789851, "di_pol_2": 87.65207723716951, "di_pol_3": 71.8377570779682, "di_pol_4": 3.112661171922303, "di_pol_5": -4.764224181340017, "di_pol_6": 7.397010410285379, "homo_energy": -0.273, "iso_di_pol": 80.27108216470761, "lumo_energy": -0.041, "quad_moment_1": -2.6813, "quad_moment_2": 2.1078, "quad_moment_3": 0.5735, "quad_moment_4": -0.54, "quad_moment_5": 3.4082, "quad_moment_6": 0.0317, "hash": "4374099601032872856184644256890053184586053893215113067634354079178598086773639061098612477268651062366060928099674792015603978581633765273408248437511449", "id": "MD_4374099601032872856184644"} | MD_4374099601032872856184644 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10085002203629151795952008017174568357345795519713685555631955369047579229079281773602184930715659387293943960317955459453713847637713782254347206987804186 | CO_1008500220362915179595200 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
C5H6N2 | C5H6N2 | A6B5C2 | [
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
]
| [
"C",
"H",
"N"
]
| [
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
]
| 3 | 13 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.1549358514,
-1.4929367496,
1.0272652714
],
[
-0.6351146114,
-1.6987752096,
-0.4536957286
],
[
-0.2555350014,
-0.2336592296,
-0.6567129186
],
[
-0.0624324214,
0.9907447804,
-1.2675524386
],
[
0.4631085486,
1.8642192504,
-0.3298702686
],
[
0.5905729086,
1.2035627304,
0.8189298814
],
[
0.1563273186,
-0.0836964396,
0.6425554614
],
[
0.7339327386,
-2.0650011196,
1.3233925114
],
[
-0.9355516114,
-1.5672606196,
1.7955111614
],
[
-1.7030916714,
-1.9325490596,
-0.5558569186
],
[
-0.0444395014,
-2.4270208296,
-1.0249829186
],
[
-0.2562787614,
1.3082707004,
-2.2871043686
],
[
0.9740475986,
1.6062833204,
1.7508397814
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 4488222457511769025529229817901530767353517438094918336873312297690009389830737045749266349492696707402267386807616129197484407648289973614114476484065433 | 1 | Psi4 | DFT-B3LYP | null | []
| null | []
| null | null | null | -8,261.941368 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:14:14 | 10703351120754153622016003638334387520942224499519388783813795548730900434674710778442160563912685572536645499059190935580308939663439783658751774776099574 | PO_1070335112075415362201600 | {"aniso_di_pol": 34.71224135682283, "di_moment_1": -0.3107, "di_moment_2": -1.6188, "di_moment_3": 0.6098, "di_pol_1": 53.38152245243193, "di_pol_2": 85.38540231741285, "di_pol_3": 72.69930251624946, "di_pol_4": 9.71424418410753, "di_pol_5": 5.513174606417416, "di_pol_6": -4.142211828671777, "homo_energy": -0.238, "iso_di_pol": 70.48874242869807, "lumo_energy": -0.002, "quad_moment_1": -0.7054, "quad_moment_2": -2.5359, "quad_moment_3": 3.2413, "quad_moment_4": -0.27, "quad_moment_5": 1.3966, "quad_moment_6": 0.649, "hash": "8408057276205967395637759283623368142259937339566539033820752520847133810221904073205233233910547210657100916724844457291924551027070075062358238661974809", "id": "MD_8408057276205967395637759"} | MD_8408057276205967395637759 | null | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
]
| [
"DS_3a5xucj4yqa8_0"
]
| 2023-12-02T05:42:24 | 10086229050210785707184555821245200832613170094218376425172430849569014163598038452660021133073770830380378067053697496794485006575846762444115912071669462 | CO_1008622905021078570718455 | QM7b_AlphaML | [
"Yang Yang",
"Ka Un Lao",
"David M. Wilkins",
"Andrea Grisafi",
"Michele Ceriotti",
"Robert A. DiStasio Jr"
]
| Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database. | [
"C",
"H",
"N",
"O",
"S",
"Cl"
]
| 6 | 29,028 | 29,033 | 408,865 | 0 | 29,028 | 0 | 29,028 | 0 | 29,028 | -8,936.24082 | 6,041,828.329338 | 0 | 2023-12-02T00:45:42 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.32322893864723073,
0.5593533317843298,
0.06013720910324924,
0.05419392709084906,
0.0027343988847174493,
0.0003521944896237144
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1038/s41597-019-0157-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2019.0002/v3', 'other': ['http://doi.org/10.1073/pnas.1816132116']} | 10.60732/8fb1d4c7 | 442724375491906963586241005025393798175213791217937357852111548374728317102342328562884005760005785272157510102646913626588409094965004674669867924294482 | DS_3a5xucj4yqa8_0 | QM7b_AlphaML__Yang-Lao-Wilkins-Grisafi-Ceriotti-Jr__DS_3a5xucj4yqa8_0 |
End of preview. Expand
in Data Studio
Dataset
QM7b AlphaML
Description
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A. DiStasio Jr
Publication
https://doi.org/10.1038/s41597-019-0157-8
Original data link
https://doi.org/10.24435/materialscloud:2019.0002/v3
License
CC-BY-4.0
Number of unique molecular configurations
29033
Number of atoms
408865
Elements included
C, H, N, O, S, Cl
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7
- Downloads last month
- 6