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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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| 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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| 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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| 2023-12-02T00:00:08 | 10453906363894025631183467688990504193287107281421361326858997697124344548641507902889486668821968393248137200329951635734579662008710123675632263071127412 | CO_1045390636389402563118346 | Carbon_GAP_JCP_2020 | [
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"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"
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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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| true | null | null | -1,093.897058 | null | 6.83595 | 21.817188 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [5, 5, 5], "kpoints-density": [6.03980261, 6.03980261, 6.03980261]}, "hash": "10426681543833493847351601454003742462481646230513185695399695168166463283536775880724401014416276561062319498824278872575215820964063098956525373113413035", "id": "MD_1042668154383349384735160"} | MD_1042668154383349384735160 | 2024-08-16T15:17:56 | 1531624445382239270553982383455394866574462449582324589187714308903048822386766029049939899447781014760730115543738612549493773119243396146188568280886216 | PO_1531624445382239270553982 | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | MD_9550427363392212980738554 | null | [
"Liquid"
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| [
"DS_on6fusdw5n8q_0"
]
| 2023-12-02T00:00:09 | 10486333897872128763248202360295706712533196570901937561628926777650741620596642808164471989253904808432622840769801428959369253112584544665104717306060692 | CO_1048633389787212876324820 | 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 | [
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| true | null | null | -1,550.931451 | null | 3.721099 | 9.06446 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.8695348, 7.85239638, 2.6280616]}, "hash": "1139179546322306849009081772129962079781154370522044504098475148039971352428695441610200361801138581461431989979883103631654148071699151176863667995447343", "id": "MD_1139179546322306849009081"} | MD_1139179546322306849009081 | 2024-08-16T15:24:47 | 1391051203107490920414887773640303439750687078604207872394715471005965831802308214719430712312864307019749132488819164850003221561033158852261543243591595 | PO_1391051203107490920414887 | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | MD_9550427363392212980738554 | null | [
"Graphene"
]
| [
"DS_on6fusdw5n8q_0"
]
| 2023-12-02T00:00:08 | 10516212883780158115452935377741752933320504840127787300557519152672930623375974330506469638204932756643471077437781945462552972373858780235899551153633707 | CO_1051621288378015811545293 | 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 | [
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| 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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