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| 2023-12-02T00:00:07 | 10557276658538164550422647063901106713680175886080968497872084641512162535594041861928472005251222317795322284886326040653700631581674902908188413518577990 | CO_1055727665853816455042264 | Carbon_GAP_JCP_2020 | [
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1063/5.0005084', 'source-data': 'https://www.repository.cam.ac.uk/handle/1810/307452', 'other': None} | 10.60732/fd1b78a8 | 10554791298350869702156343471558348955023721762008529236136108069471691953188964918154873598579246280953798239361735094619465235894810038535862324680499098 | DS_on6fusdw5n8q_0 | Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_on6fusdw5n8q_0 |
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| 2024-01-12T23:02:04 | 10615551898356630475223625366167356827803076247586541907697698719143749398620377515091340633833423730892872698882844603032550690264611589173515927365900899 | CO_1061555189835663047522362 | Carbon_GAP_JCP_2020 | [
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1063/5.0005084', 'source-data': 'https://www.repository.cam.ac.uk/handle/1810/307452', 'other': None} | 10.60732/fd1b78a8 | 10554791298350869702156343471558348955023721762008529236136108069471691953188964918154873598579246280953798239361735094619465235894810038535862324680499098 | DS_on6fusdw5n8q_0 | Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_on6fusdw5n8q_0 |
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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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[
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]
| null | [
[
21.95016995,
-38.87487037,
9.87589238
],
[
-38.87487037,
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-4.96112113
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[
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]
| true | null | null | -764.935492 | null | 4.87822 | 12.095553 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [4, 4, 4], "kpoints-density": [6.62546705, 6.62546705, 6.62546705]}, "hash": "10375525965799652041718442116445084402962301866505206554975472010064150761550733128389017536088472940405226323842774678395033309049012736210836696978889889", "id": "MD_1037552596579965204171844"} | MD_1037552596579965204171844 | 2024-08-16T14:53:24 | 5029653155286057031242079947198802353402916422915990799519357155698966444051392874017077229518612344481081673630634656252438666978568511929136882940613972 | PO_5029653155286057031242079 | {"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"} | MD_9321007856532242169222229 | null | [
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_2107",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2512"
]
| [
"DS_taxwl7jo4f8a_0",
"DS_on6fusdw5n8q_0",
"DS_sz9me9r61581_0",
"DS_qslbmhe4bcgg_0"
]
| 2024-01-12T23:02:04 | 10793016418293955966616547087842728916308226610336942126905987362868908034696783946681101437838176099798876167476703096506371633458913721632679487429934856 | CO_1079301641829395596661654 | Carbon_GAP_JCP_2020 | [
"Patrick Rowe",
"Volker L. Deringer",
"Piero Gasparotto",
"Gábor Csányi",
"Angelos Michaelides"
]
| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
"C"
]
| 1 | 17,274 | 17,227 | 1,312,457 | 0 | 17,274 | 0 | 17,274 | 0 | 17,274 | -520.864463 | 266,453.320965 | 0 | 2023-12-01T19:02:20 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1063/5.0005084', 'source-data': 'https://www.repository.cam.ac.uk/handle/1810/307452', 'other': None} | 10.60732/fd1b78a8 | 10554791298350869702156343471558348955023721762008529236136108069471691953188964918154873598579246280953798239361735094619465235894810038535862324680499098 | DS_on6fusdw5n8q_0 | Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_on6fusdw5n8q_0 |
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