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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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| 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 | -1,339.64679 | null | 0.121384 | 0.35607 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 3], "kpoints-density": [3.18369946, 3.18369946, 5.87276062]}, "hash": "5444925993030674407455450353923940106275602614144447949401760427290268519925328353353370181414883095297537343714179426265799883385499060019540245041148414", "id": "MD_5444925993030674407455450"} | MD_5444925993030674407455450 | 2024-08-16T14:31:12 | 81289219705557112102230823732215880864657937698297986839168203266575606475353749062151578468593902880718505565643052545608845794383754009586854201231436 | PO_8128921970555711210223082 | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | MD_1207782181610877799959501 | null | [
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| 2024-01-12T23:02:04 | 9942427996096847826755582542598890458929052028220702793466080674325029939790996757344269556126945690080027275311613302734614585341126718950717873412063685 | CO_9942427996096847826755582 | Carbon_GAP_JCP_2020 | [
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"Gábor Csányi",
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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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| true | null | null | -1,562.793178 | null | 3.31314 | 9.611595 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.85084619, 7.85084628, 2.47301667]}, "hash": "9711110511211079653317686166647212921394812382546986855882010962311470926340890279496778149491651279651027381812608647491919150036038985881108428503941165", "id": "MD_9711110511211079653317686"} | MD_9711110511211079653317686 | 2024-08-16T15:38:59 | 1547276913280446427282754280075881605904565799106735841941277916317469481253214023853699305771679529913767367555860800922029391526029958642893476379118222 | PO_1547276913280446427282754 | {"cutoff": -1.0, "nneightol": 1.2, "hash": "9550427363392212980738554271724275781028255811452172825456904985730001416268027214734116410339471359612616449098682770993073222706107448473503825469461814", "id": "MD_9550427363392212980738554"} | MD_9550427363392212980738554 | null | [
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]
| [
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| 2023-12-02T00:00:09 | 998199272741313649636856360170989413695198717181472834201655334801214937303012155405430557345472137512857020926530925734799951845617040114838640441575387 | CO_9981992727413136496368563 | 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 | [
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| 2024-01-12T23:02:03 | 9999208927917393811993551110811765489572347955726971570976776181347320164641687438311688793720235318738365795127697025615301993307569575732547359512794850 | CO_9999208927917393811993551 | 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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