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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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| 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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| true | null | null | -1,510.484056 | null | 2.977389 | 8.65904 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [3, 3, 1], "kpoints-density": [5.39211557, 5.39211557, 4.98107131]}, "hash": "6556810568889875011912256075131308561111112546633169621666621830736047637173879851154552306458584467291904674853537839019616348298946388166159243269711964", "id": "MD_6556810568889875011912256"} | MD_6556810568889875011912256 | 2024-08-16T15:06:57 | 11687910941541883398686286839512401998531990772606167768555370685603273891381161859193189908256773233912813972476497559581117847301135145010757049386505220 | PO_1168791094154188339868628 | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | MD_9550427363392212980738554 | null | [
"Amorphous_Surfaces"
]
| [
"DS_on6fusdw5n8q_0"
]
| 2023-12-02T00:00:08 | 10122365178923289198408933344004820255968695417281061674538806316706418642867151608162652912640196996570892728561230706456574388643938187230765435581395705 | CO_1012236517892328919840893 | 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. | [
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"Gábor Csányi",
"Angelos Michaelides"
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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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-3.84478131
],
[
1.0561765,
1.45432332,
-0.23607227
],
[
-0.33805643,
-0.43566398,
0.59799578
],
[
0.10315032,
4.41682001,
0.85489771
]
]
| null | [
[
-32.23543066,
-4.99831285,
-14.15320149
],
[
-4.99831285,
-10.60083781,
-6.20703735
],
[
-14.15320149,
-6.20703735,
-76.45578445
]
]
| true | null | null | -1,154.195769 | null | 3.17996 | 12.007874 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 5], "kpoints-density": [3.18369946, 3.18369946, 16.95319962]}, "hash": "8305215965127471715377721175329429716005366032780229635683092321162943140391026316611290393088873031511579836694948987521678682904655107978207744792031016", "id": "MD_8305215965127471715377721"} | MD_8305215965127471715377721 | 2024-08-16T14:14:24 | 3093410607321465105531046708212837922199944733452604663809938677379817750736588579419365666158098405659661775254202759208316473693307182382271791175993540 | PO_3093410607321465105531046 | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | MD_1207782181610877799959501 | null | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_164"
]
| [
"DS_on6fusdw5n8q_0",
"DS_sz9me9r61581_0",
"DS_qslbmhe4bcgg_0"
]
| 2024-01-12T23:02:03 | 10279419736560107931425102438955001838601192353861409491078841908784814658147705690057168929594749816022629085792520828406642373434549705824495142382562671 | CO_1027941973656010793142510 | 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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