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
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sequence | pbc
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int32 | structure_hash
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string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
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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
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string | configuration_metadata
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sequence | configuration_names
sequence | configuration_dataset_ids
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C15H36Co2N4O9P3 | C15Co2H36N4O9P3 | A36B15C9D4E3F2 | [
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| null | null | null | -143,571.506484 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T15:00:07 | 161513839161326826079170880388307816923119848745810101813754089682367828085989449137242303863579574860669698191866612129557271851937872483288927141359269 | PO_1615138391613268260791708 | null | null | null | [
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| [
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| 2023-12-05T19:24:09 | 8245546691749967111514927758725582384717299875908160335525328542348255972633715941401453066312162465734990589925717706625715556004378847723792580846766796 | CO_8245546691749967111514927 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
"Eric Fonseca",
"William Perry",
"Hai-Ping Cheng",
"Xiao-Guang Zhang",
"Richard Hennig"
]
| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpca.1c08950', 'source-data': 'https://doi.org/10.24435/materialscloud:pe-zv', 'other': None} | 10.60732/07315f04 | 10203401448483082692413283242916599070146491068138538971688413196400348770781295831747612046331156644416585082165971327511676936459966666588165669202860900 | DS_doo9ltj3vsnu_0 | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
C23H35Cl3Co2N4O8P3 | C23Cl3Co2H35N4O8P3 | A35B23C8D4E3F3G2 | [
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| null | []
| null | null | null | -187,348.030231 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T15:27:47 | 6550596930364300090401725005699475348612037877442938844251784109551958590829528351787788118868464906065746851048535433229423789201654594732506433357043398 | PO_6550596930364300090401725 | null | null | null | [
"glycine_chloropyridine_AFM"
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| [
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| 2023-12-05T19:24:09 | 8427344589055208045340157688025939974633261761726392465485104303834858565623063537108836529072125261640632493850774724440570879081752384594212322122034472 | CO_8427344589055208045340157 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
"Eric Fonseca",
"William Perry",
"Hai-Ping Cheng",
"Xiao-Guang Zhang",
"Richard Hennig"
]
| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
"C",
"Co",
"H",
"N",
"O",
"P",
"S",
"Cl"
]
| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpca.1c08950', 'source-data': 'https://doi.org/10.24435/materialscloud:pe-zv', 'other': None} | 10.60732/07315f04 | 10203401448483082692413283242916599070146491068138538971688413196400348770781295831747612046331156644416585082165971327511676936459966666588165669202860900 | DS_doo9ltj3vsnu_0 | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
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| null | []
| null | null | null | -169,482.063982 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T15:22:02 | 12993768321315005592811858279692235518873248031882967352691728789190759577413168643511061627105279225540266705218796007968938446277562480899276130091361600 | PO_1299376832131500559281185 | null | null | null | [
"phenalalanine_serine_AFM"
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| [
"DS_doo9ltj3vsnu_0",
"DS_uwqpfuuj6utw_0"
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| 2023-12-05T19:24:10 | 5078361298194885852254475136226724315179454482847430025150851584131187717492637405555904694310430259179123114723693125135997735472725321131599947709291922 | CO_5078361298194885852254475 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
"Eric Fonseca",
"William Perry",
"Hai-Ping Cheng",
"Xiao-Guang Zhang",
"Richard Hennig"
]
| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
"C",
"Co",
"H",
"N",
"O",
"P",
"S",
"Cl"
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpca.1c08950', 'source-data': 'https://doi.org/10.24435/materialscloud:pe-zv', 'other': None} | 10.60732/07315f04 | 10203401448483082692413283242916599070146491068138538971688413196400348770781295831747612046331156644416585082165971327511676936459966666588165669202860900 | DS_doo9ltj3vsnu_0 | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
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| null | []
| null | null | null | -144,330.902498 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T15:30:40 | 4266347102580997563793123702831159684304441298596265864461931880326044935024603582602806699666578212563007540539443911658940700476365623987161933874207544 | PO_4266347102580997563793123 | null | null | null | [
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| [
"DS_doo9ltj3vsnu_0",
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| 2023-12-05T19:24:10 | 2122660854316268950552942425979800063238549835292771035468716125739260682592428682121085203478994094586939296241187406446524649826618268701569374597989439 | CO_2122660854316268950552942 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
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| null | []
| null | null | null | -220,336.525783 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T14:35:40 | 9014218255121074766127354702775964499576435164947257829352380013561685767762329017035727025117300718514003272236222342416071664906791678251995570103747490 | PO_9014218255121074766127354 | null | null | null | [
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| [
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| 2023-12-05T19:24:10 | 11541299651870233518869747645591828358396163135707932708457576008549060941302302438881308278265306793195629461455663528769091698627763228728825363547056296 | CO_1154129965187023351886974 | Co_dimer_JPCA_2022_train | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| 2023-12-05T19:24:10 | 12932985596979576411089923350245506578308926516007968248616143807071817847884105240608893832833649495894937937728435293173786637169549954358121725682171035 | CO_1293298559697957641108992 | Co_dimer_JPCA_2022_train | [
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| null | []
| null | null | null | -166,586.233098 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T15:05:39 | 9203363738772262206931622024076649762312987495476951513715599033134893414650005499092681842316519612337787951413924600788101440570565170853047768292543282 | PO_9203363738772262206931622 | null | null | null | [
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| [
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| 2023-12-05T19:24:09 | 7929135726766495964979008824947559855386970447183879476353652100291471390998629635343507600054113756049034056026609901597258757921931571828497436873867709 | CO_7929135726766495964979008 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
"Eric Fonseca",
"William Perry",
"Hai-Ping Cheng",
"Xiao-Guang Zhang",
"Richard Hennig"
]
| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpca.1c08950', 'source-data': 'https://doi.org/10.24435/materialscloud:pe-zv', 'other': None} | 10.60732/07315f04 | 10203401448483082692413283242916599070146491068138538971688413196400348770781295831747612046331156644416585082165971327511676936459966666588165669202860900 | DS_doo9ltj3vsnu_0 | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
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| null | []
| null | null | null | -157,877.19749 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T14:36:52 | 11113353847507007733427391224001297849134771887014175665345364229459167614721531588454335805740231520331415516088638373601167292129909775720305353366003616 | PO_1111335384750700773342739 | null | null | null | [
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| 2023-12-05T19:24:09 | 11874882358244881962719642525308999515683016993490127438597599159681193609585909388669131112231598588786367532226187080443536993350815534435763339106110941 | CO_1187488235824488196271964 | Co_dimer_JPCA_2022_train | [
"Sijin Ren",
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| null | []
| null | null | null | -164,067.871349 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2024-08-16T14:28:03 | 11790119780320769709621806157672976395437398319907842660353080373163360066209196240325922267863419734967984547854754983524228080617532955850832637750323995 | PO_1179011978032076970962180 | null | null | null | [
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| [
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| 2023-12-05T19:24:10 | 1660926862424203507162556348139039574028501664662368132742135360632775928487219469048472923472996167346586557756969303593712765342870535735240692279226929 | CO_1660926862424203507162556 | Co_dimer_JPCA_2022_train | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| 2023-12-05T19:24:09 | 1304699724180186533500657513684422498262307637964837961512297481457147639616846329287824993612650247594594928623430258632717622906738006285129138015903321 | CO_1304699724180186533500657 | Co_dimer_JPCA_2022_train | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 2023-12-05T19:24:10 | 263272110591544622699758277320366138394136108979799423842647596048113624348769337470833471240336438052260262936875965644597832972181557979301759385392558 | CO_2632721105915446226997582 | Co_dimer_JPCA_2022_train | [
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| 2023-12-05T19:24:10 | 6531936246384245934951226222874664532652936314097902810781365013878618905722026151859933044178645826474418295703005060212507644582417771427585600190172632 | CO_6531936246384245934951226 | Co_dimer_JPCA_2022_train | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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| Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV. | [
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"Cl"
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| 8 | 1,798 | 1,798 | 154,882 | 0 | 1,798 | 0 | 1,798 | 0 | 1,798 | -160,316.478264 | 300,677,370.880873 | 0 | 2023-12-05T14:24:03 | [
[
0,
0,
0
]
]
| [
0
]
| 2023 | [
0.2665061143322013,
0.023204762335197117,
0.513655557133818,
0.05123900776074689,
0.10150307976394933,
0.03784171175475523,
0.004848852674939632,
0.0012009142443925053
]
| MIT | {'source-publication': 'https://doi.org/10.1021/acs.jpca.1c08950', 'source-data': 'https://doi.org/10.24435/materialscloud:pe-zv', 'other': None} | 10.60732/07315f04 | 10203401448483082692413283242916599070146491068138538971688413196400348770781295831747612046331156644416585082165971327511676936459966666588165669202860900 | DS_doo9ltj3vsnu_0 | Co_dimer_JPCA_2022_train__Ren-Fonseca-Perry-Cheng-Zhang-Hennig__DS_doo9ltj3vsnu_0 |
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Dataset
Co dimer JPCA 2022 train
Description
Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig
Publication
https://doi.org/10.1021/acs.jpca.1c08950
Original data link
https://doi.org/10.24435/materialscloud:pe-zv
License
MIT
Number of unique molecular configurations
1798
Number of atoms
154882
Elements included
C, Co, H, N, O, P, S, Cl
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. Co dimer JPCA 2022 train. ColabFit, 2023. https://doi.org/10.60732/07315f04
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