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C53
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1
VASP
DFT-PBE
null
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null
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null
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MD_1024398629573454165794357
2024-08-16T15:00:37
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PO_5237333046478330126496379
null
null
null
[ "BR_training__10724", "BB_validation__2261", "RR_training__16580", "CA-9_training__22669" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7646607335642413991038834
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
A
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:48:16
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PO_9775625688138874287883003
null
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[ "BR_training__14976", "BB_validation__1343", "CA-9_training__27078" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7650859649622210651279684
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:08:42
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PO_6341819093630658735380724
null
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[ "BR_training__6244", "BB_validation__1670", "RR_training__18364", "CA-9_training__15587" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7680284217313788199979919
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
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MD_1024398629573454165794357
2024-08-16T15:37:00
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PO_1102772345281127082470601
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[ "BR_training__577", "BB_validation__1644", "RR_training__4075", "CA-9_training__38481" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7701081366471141501457787
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:17:32
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[ "BR_training__18046", "BB_validation__2037", "RR_training__5387", "CA-9_training__15560" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7701097630499947472213432
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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DFT-PBE
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MD_1024398629573454165794357
2024-08-16T15:32:09
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PO_3077652276653439177249634
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[ "BR_training__5056", "BB_validation__2953", "CA-9_training__21997" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7703632598802913766410583
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:32:24
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PO_4919348188890226486691562
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[ "BR_training__5726", "BB_validation__2740", "CA-9_training__2775" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_7710487148774128569715835
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:04:11
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PO_7712594749097859914541496
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[ "BR_validation__3006", "BB_validation__2437", "CA-9_training__38347" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7725369263787532123938240
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
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1
VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T15:14:41
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PO_1248321600197522046865851
null
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[ "BR_training__18409", "BB_validation__3906", "CA-9_training__6306" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7770256771052769709596204
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T15:11:29
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PO_8707651669888870492537857
null
null
null
[ "BR_training__14078", "BB_validation__1504", "RR_training__1560", "CA-9_validation__5598" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CO_7780579906411347127576823
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
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233,034
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4,003
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4,003
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4,003
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10,202.734006
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
[ [ 3.9548886640078524e-22, -3.8337413837003645e-22, 4.401501496538559e-25 ], [ -3.8336152794711303e-22, -5.652813721513905e-24, 1.363182999361819e-26 ], [ 4.401524686079163e-25, 1.36325648637336e-26, 1.1840762419719175e-23 ] ]
null
null
null
-602.824448
null
3.303824
7.606232
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T15:37:51
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PO_8750818473443852843806649
null
null
null
[ "BR_validation__776", "BB_validation__3695", "RR_training__2759", "CA-9_training__12800" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_7783809960436936379041559
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
4,003
233,034
0
4,003
0
4,003
0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
A
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[ "C" ]
[ 1 ]
1
71
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:40:37
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[ "BR_training__3087", "BB_validation__1622", "CA-9_training__18031" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7791850778988644141280092
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:28:21
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[ "BR_training__19810", "BB_validation__1414", "CA-9_training__9953" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7808891676346294038129436
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:58:25
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[ "BR_training__2345", "BB_validation__859", "RR_validation__3895", "CA-9_training__28323" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T15:39:45
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[ "BR_training__8598", "BB_validation__2088", "CA-9_training__34072" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7824108271472683435035228
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:01:21
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PO_6163318521510890756386760
null
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[ "BR_training__9535", "BB_validation__2603", "RR_training__14141", "CA-9_training__31524" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_7833655096557617781679673
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T14:28:44
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PO_5446057568602626600150560
null
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[ "BR_validation__1975", "BB_validation__1154", "CA-9_training__8513" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_7841324400949552863541981
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
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Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:58:14
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[ "BR_training__7438", "BB_validation__882", "CA-9_validation__347" ]
[ "DS_fw7m5d8b0fa9_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:29
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CO_7897285353637906690209320
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:35:36
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[ "BR_training__17380", "BB_validation__234", "RR_training__8006", "CA-9_training__29415" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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1
VASP
DFT-PBE
null
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null
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null
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MD_1024398629573454165794357
2024-08-16T14:43:06
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PO_2631479802101672695861616
null
null
null
[ "BR_training__1688", "BB_validation__3172", "CA-9_training__39732" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:39
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CO_8001368155535709300454094
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C50
C
A
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[ "C" ]
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1
VASP
DFT-PBE
null
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null
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null
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MD_1024398629573454165794357
2024-08-16T15:09:23
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PO_1141317657194745419338112
null
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[ "BR_training__5424", "BB_validation__3335", "RR_training__562", "CA-9_training__36396" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8043754124336820404859169
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DFT-PBE
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MD_1024398629573454165794357
2024-08-16T14:22:48
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PO_5103772700672428935865010
null
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[ "BR_training__10178", "BB_validation__3174", "RR_training__5354", "CA-9_training__19041" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8050874984038600741253274
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:31:32
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PO_6717775396045077392277671
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[ "BR_training__3906", "BB_validation__2577", "CA-9_training__11441" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8063437813681212808440682
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T15:31:37
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PO_1321348031012825752083271
null
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[ "BR_validation__1319", "BB_validation__96", "RR_training__12355", "CA-9_training__24549" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8065675886777960095039404
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
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233,034
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4,003
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4,003
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4,003
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10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
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null
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MD_1024398629573454165794357
2024-08-16T14:54:52
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PO_2340261454103579048720175
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[ "BR_training__13958", "BB_validation__1725", "RR_training__7215", "CA-9_training__5322" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_8100370147266377294823567
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C59
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MD_1024398629573454165794357
2024-08-16T15:04:37
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PO_1333045868888587197444140
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[ "BR_training__52", "BB_validation__2695", "CA-9_validation__5914" ]
[ "DS_fw7m5d8b0fa9_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CO_8111675117145205589027891
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T14:44:37
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PO_5810577064594940553632423
null
null
null
[ "BR_training__5001", "BB_validation__231", "RR_training__5292", "CA-9_training__21743" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8132311688353224469439139
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C53
C
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:27:35
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[ "BR_training__5017", "BB_validation__259", "RR_training__6807", "CA-9_training__28812" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8148244699254924299233668
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:42:08
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PO_1133050777765069080610223
null
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[ "BR_training__7800", "BB_validation__3238", "CA-9_training__13860" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8236533255795725477512509
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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null
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T14:56:32
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PO_1250168694155506218814733
null
null
null
[ "BR_training__10892", "BB_validation__2097", "CA-9_training__28477" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8242033280312948560855491
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C56
C
A
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[ "C" ]
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1
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DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:40:28
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[ "BR_training__11498", "BB_validation__2273", "CA-9_training__32668" ]
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2023-12-01T23:56:36
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CO_8245386702101241795516527
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:45:11
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[ "BR_training__4188", "BB_validation__1972", "RR_training__12552", "CA-9_training__2179" ]
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2023-12-01T23:56:37
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CO_8257164794741042111618134
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T15:09:28
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PO_1375427797564596823917441
null
null
null
[ "BR_training__17546", "BB_validation__90", "RR_validation__1344", "CA-9_training__23309" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
8261877802744845530867739814839705513626614155443461329964706521593339382526870542783352284432505724038561801135496721411143749992867477716815879977047470
CO_8261877802744845530867739
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C54
C
A
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[ "C" ]
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1
VASP
DFT-PBE
null
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null
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T14:29:01
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PO_1049608495815780961230980
null
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[ "BR_training__8862", "BB_validation__1130", "RR_training__17835", "CA-9_training__4403" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8316518533090031895082310
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:26:32
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PO_1028256572805503300292466
null
null
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[ "BR_training__8246", "BB_validation__1542", "CA-9_training__25977" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8403451640983992282140449
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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4,003
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233,034
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:27:40
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PO_4761583172475318489713021
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[ "BR_validation__1370", "BB_validation__1409", "CA-9_training__4000" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8446829293453948656160278
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:14:10
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PO_7422729555364980363178391
null
null
null
[ "BR_training__15067", "BB_validation__3712", "CA-9_training__3544" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8463250466081746469820264
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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233,034
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4,003
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10,202.734006
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C72
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DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T14:29:37
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PO_7302310207943379788132149
null
null
null
[ "BR_training__943", "BB_validation__1083", "RR_training__1613", "CA-9_training__12451" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8519716856305809540964691
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C60
C
A
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null
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MD_1024398629573454165794357
2024-08-16T14:23:48
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PO_1033772038449852299872986
null
null
null
[ "BR_training__1288", "BB_validation__1768", "RR_validation__3558", "CA-9_training__38218" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8525557994427005352356789
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:31:34
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PO_7681188722594359566723456
null
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[ "BR_training__8064", "BB_validation__2940", "RR_training__5689", "CA-9_validation__4428" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:30
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CO_8557419694320155480598564
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
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MD_1024398629573454165794357
2024-08-16T15:26:47
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[ "BR_training__1772", "BB_validation__1142", "RR_training__17628", "CA-9_training__33368" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8559463962056492652494576
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T14:39:02
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[ "BR_training__1581", "BB_validation__1104", "CA-9_training__2502" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_8561513950500549011525869
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:28:38
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PO_1107686127142656607248888
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[ "BR_training__5444", "BB_validation__2645", "CA-9_training__25141" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8576777931900809597091843
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:20:41
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PO_6367964865140713844430340
null
null
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[ "BR_training__1180", "BB_validation__1865", "CA-9_training__4991" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8589468512544319426095133
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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233,034
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4,003
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10,202.734006
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C63
C
A
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
[ [ -1.1297479248398385e-24, 2.323068878296107e-27, -7.136356491224429e-24 ], [ 2.322954131882728e-27, 1.2693368563578487e-25, -1.1932759158173833e-24 ], [ -7.136079818822819e-24, -1.1932703131026145e-24, -2.3236526419994864e-22 ] ]
null
null
null
-553.159518
null
3.267108
10.924741
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T15:38:34
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PO_9543439587868239931316811
null
null
null
[ "BR_training__19925", "BB_validation__2150", "CA-9_training__5057" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
863560845640218772148636532890017781628927513031397137027046354203157660692644004500780949982856737172576042386786409437703693355021305248420438701522785
CO_8635608456402187721486365
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
4,003
233,034
0
4,003
0
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0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C72
C
A
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[ "C" ]
[ 1 ]
1
72
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:00:10
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PO_2230915180606971399428543
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[ "BR_training__7720", "BB_validation__3146", "CA-9_validation__4687" ]
[ "DS_fw7m5d8b0fa9_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:30
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CO_8657779427751972236533329
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:28:34
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PO_3655396872317291948118961
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[ "BR_validation__1515", "BB_validation__1987", "CA-9_training__3644" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8702901979094005669654826
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:00:31
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[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:44:57
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[ "BR_training__9526", "BB_validation__940", "RR_validation__3820", "CA-9_training__329" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:37:58
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[ "BR_training__11922", "BB_validation__396", "RR_training__9547", "CA-9_training__1606" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8763020488934510213071805
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:30:32
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[ "BR_training__486", "BB_validation__891", "RR_training__10794", "CA-9_training__15913" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8784529723458211158553425
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:51:59
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PO_1132028461155393565373628
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[ "BR_training__14099", "BB_validation__463", "RR_validation__3460", "CA-9_training__15037" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_8791272429876570942963830
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C59
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MD_1024398629573454165794357
2024-08-16T15:29:56
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[ "BR_training__2191", "BB_validation__550", "RR_training__18847", "CA-9_training__32768" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8813286565228018189082194
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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DFT-PBE
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MD_1024398629573454165794357
2024-08-16T15:14:44
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[ "BR_training__7444", "BB_validation__1851", "CA-9_training__12766" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_8824776374034020723095842
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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233,034
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
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MD_1024398629573454165794357
2024-08-16T15:13:38
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[ "BR_training__15920", "BB_validation__3977", "CA-9_training__25733" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8824858980874236360930866
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DFT-PBE
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MD_1024398629573454165794357
2024-08-16T15:13:43
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PO_4791222385645818592269259
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[ "BR_training__2991", "BB_validation__2842", "CA-9_training__33661" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_8854470207582885412482158
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:08:12
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[ "BR_training__5006", "BB_validation__316", "RR_training__4030", "CA-9_training__8387" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:10:33
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[ "BR_training__17877", "BB_validation__1808", "CA-9_validation__3249" ]
[ "DS_fw7m5d8b0fa9_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:30
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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MD_1024398629573454165794357
2024-08-16T14:34:22
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PO_9582388832081043273277619
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[ "BR_training__13016", "BB_validation__3005", "CA-9_training__32659" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8886991237990490134708577
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
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1
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T15:15:53
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PO_6991656477622758738375382
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[ "BR_training__13933", "BB_validation__2643", "RR_training__12481", "CA-9_training__23538" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8903476681955330183475457
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
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DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:35:28
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PO_4632426864207443293459373
null
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[ "BR_validation__2824", "BB_validation__2579", "RR_training__11347", "CA-9_training__27574" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8917795647280401858432949
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C50
C
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1
VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T15:17:35
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PO_2693694375669250994527278
null
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[ "BR_validation__1546", "BB_validation__2436", "RR_training__11145", "CA-9_training__8206" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8929585429916283311886514
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:32:34
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PO_2362092617381092752409635
null
null
null
[ "BR_training__12993", "BB_validation__3728", "CA-9_training__13270" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_8960982090525964292870562
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
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233,034
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4,003
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4,003
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4,003
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10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
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DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T14:59:52
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PO_3415727403241249872938983
null
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[ "BR_training__16449", "BB_validation__1135", "CA-9_training__18913" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_8993684160730051875392650
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C60
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MD_1024398629573454165794357
2024-08-16T15:38:19
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[ "BR_training__14794", "BB_validation__856", "CA-9_training__15984" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9010704706470105106410459
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:47:44
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[ "BR_training__8221", "BB_validation__2281", "CA-9_training__12244" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_9048549735996210887423942
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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MD_1024398629573454165794357
2024-08-16T14:31:19
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[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:56:58
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[ "BR_training__14161", "BB_validation__2744", "RR_validation__3358", "CA-9_validation__6102" ]
[ "DS_fw7m5d8b0fa9_0", "DS_07zjrtacjg3z_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CO_9090533210786306814919721
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:33:12
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PO_2030958708609513070872268
null
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[ "BR_training__3803", "BB_validation__1658", "RR_validation__470", "CA-9_training__21947" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_9091851227440458264611557
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:39:33
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PO_8300128500518671906681682
null
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[ "BR_training__10636", "BB_validation__2886", "CA-9_training__28634" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_9095552941460259703187428
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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233,034
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:54:34
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PO_6242880740811744094069425
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[ "BR_training__5462", "BB_validation__1382", "RR_training__3290", "CA-9_validation__3530" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:30
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CO_9104289677419883473515556
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C72
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:38:07
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PO_3718231407587664894110716
null
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[ "BR_training__17755", "BB_validation__1819", "CA-9_training__24606" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_9113827065613362352861441
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
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2023-12-01T23:56:36
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Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:50:31
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2023-12-01T23:56:37
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CA-9_BB_validation
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Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
[ [ 8.185385923974517e-23, 1.851438956174627e-25, 1.9567013570390852e-23 ], [ 1.8514424979974942e-25, 6.454659960423618e-23, 1.1283595655496733e-23 ], [ 1.9567043527267176e-23, 1.1283621153863013e-23, 1.8491307043304807e-23 ] ]
null
null
null
-617.664967
null
3.02037
7.991328
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T14:33:40
400378492471170039960348314341886101340106143866023907172864214846583200352934680982696756231758365218261300519199481395189659004566481487912367975017306
PO_4003784924711700399603483
null
null
null
[ "BR_validation__1786", "BB_validation__35", "RR_training__8251", "CA-9_training__7034" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
9193047023927144607128305791315778408532038343829665514403697148241016842548414713237604832741752252120022230121995221177819354123433408427356158061325719
CO_9193047023927144607128305
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
4,003
233,034
0
4,003
0
4,003
0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
9987403613029629768726893456954031024119887046898145763926846230248531061270033011778359623539974970922272163569034827090035859539661759104921473348571593
DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
A
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
[ "C" ]
[ 1 ]
1
71
[ [ 3.76983526, -6.52954602, -2e-8 ], [ 3.76983527, 6.52954602, 2e-8 ], [ 0, 2e-8, 8.37432626 ] ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
9805090313954671704513239693333685106611975570260395608306889110156128119444650655106409578793082671379765412769979477075949384436171154845357320817631452
1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:41:50
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[ "BR_training__10420", "BB_validation__2345", "CA-9_training__3601" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9196669884972552051022708
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DFT-PBE
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null
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MD_1024398629573454165794357
2024-08-16T14:26:14
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PO_7030803675375805253501179
null
null
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[ "BR_training__8282", "BB_validation__3832", "RR_validation__3282", "CA-9_training__9990" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_9198354701206386454684409
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
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2024-08-16T14:55:36
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[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:58:00
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2023-12-01T23:56:36
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T14:49:07
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[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_9448222526425599520554790
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T15:37:43
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[ "BR_training__19851", "BB_validation__1779", "RR_training__15679", "CA-9_validation__476" ]
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2023-12-01T23:58:29
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:02:31
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2023-12-01T23:56:37
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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[ true, true, true ]
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3
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1
VASP
DFT-PBE
null
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null
[ [ 5.258409657448539e-22, 1.7673451810096334e-22, 3.3575894494271454e-26 ], [ 1.767270734778251e-22, 2.599103163286317e-22, 2.8441454951344385e-22 ], [ 3.344658433866772e-26, 2.8447758420444363e-22, 6.271146637585976e-21 ] ]
null
null
null
-518.418755
null
3.172059
7.206281
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T14:28:26
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PO_1170203492254474463825255
null
null
null
[ "BR_training__2945", "BB_validation__2552", "CA-9_training__7884" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_9474508903185410765964744
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
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233,034
0
4,003
0
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0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C72
C
A
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[ "C" ]
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:51:01
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PO_2708991657083443134213433
null
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[ "BR_validation__1136", "BB_validation__3943", "RR_training__18798", "CA-9_training__22780" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9524407965593130327358230
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:56:20
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PO_1209538383892615840189481
null
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[ "BR_training__14879", "BB_validation__225", "RR_training__10930", "CA-9_validation__5773" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CO_9562586942584861405942614
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T14:28:24
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[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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MD_1024398629573454165794357
2024-08-16T14:26:00
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[ "BR_training__16835", "BB_validation__695", "CA-9_training__17824" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9655713932571500568387920
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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null
[ [ -1.037675891842462e-24, 9.496968374561201e-23, 3.8817932569044324e-28 ], [ 9.49676159981334e-23, 1.3078700724184368e-21, 3.1077692099995167e-23 ], [ 3.8331671178711412e-28, 3.108222791545201e-23, -1.8541049187096616e-22 ] ]
null
null
null
-553.149948
null
3.270906
7.173773
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
MD_1024398629573454165794357
2024-08-16T15:17:47
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PO_5415657811880619154140617
null
null
null
[ "BR_training__11202", "BB_validation__3905", "RR_validation__3386", "CA-9_training__2976" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_mr2qaiqh2sx2_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_9750475114507197528528854
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
4,003
233,034
0
4,003
0
4,003
0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
A
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[ "C" ]
[ 1 ]
1
71
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T15:08:50
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[ "BR_training__5977", "BB_validation__3835", "RR_training__4850", "CA-9_training__6113" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9761209050050224785169907
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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MD_1024398629573454165794357
2024-08-16T15:39:33
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[ "BR_training__13157", "BB_validation__1939", "RR_training__4233", "CA-9_training__14102" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_9774774038132975593987505
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
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MD_1024398629573454165794357
2024-08-16T15:12:16
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[ "BR_training__3185", "BB_validation__2674", "CA-9_training__20032" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9809955803530395161950129
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:44:00
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[ "BR_training__10381", "BB_validation__3738", "RR_training__8429", "CA-9_training__28441" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_9831608874396551787662101
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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null
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null
null
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MD_1024398629573454165794357
2024-08-16T14:29:43
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PO_1146422101130986920432058
null
null
null
[ "BR_training__8801", "BB_validation__958", "RR_training__12536", "CA-9_validation__5852" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CO_9846280438033868358937790
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C50
C
A
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1
VASP
DFT-PBE
null
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null
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null
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MD_1024398629573454165794357
2024-08-16T14:34:08
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PO_1314001428794616729336865
null
null
null
[ "BR_training__4755", "BB_validation__1473", "CA-9_training__19366" ]
[ "DS_fw7m5d8b0fa9_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:37
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CO_9874695716144232924819154
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
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233,034
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4,003
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10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C71
C
A
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-PBE
null
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MD_1024398629573454165794357
2024-08-16T14:43:29
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null
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[ "BR_training__8012", "BB_validation__2677", "RR_training__11587", "CA-9_validation__5578" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_07zjrtacjg3z_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:58:31
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CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
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DFT-PBE
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MD_1024398629573454165794357
2024-08-16T15:43:12
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[ "BR_validation__48", "BB_validation__2364", "RR_training__2228", "CA-9_training__7976" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_tag5zubl21w8_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:35
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CO_9899295544566569175825208
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
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VASP
DFT-PBE
null
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null
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MD_1024398629573454165794357
2024-08-16T14:32:39
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PO_1098990367217292608375434
null
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[ "BR_training__5389", "BB_validation__1366", "RR_training__343", "CA-9_training__22425" ]
[ "DS_fw7m5d8b0fa9_0", "DS_tag5zubl21w8_0", "DS_9cdtww9pcjqd_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:38
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CO_9907929153004073288492062
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
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2023-12-01T18:52:50
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2023
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{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0
C59
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1
VASP
DFT-PBE
null
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null
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null
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MD_1024398629573454165794357
2024-08-16T14:47:40
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PO_5385640225829355900456818
null
null
null
[ "BR_validation__3326", "BB_validation__1480", "CA-9_training__6541" ]
[ "DS_9cdtww9pcjqd_0", "DS_fgakfcwhn9zc_0", "DS_8zft35i5sbgd_0" ]
2023-12-01T23:56:36
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CO_9914989581721166920940736
CA-9_BB_validation
[ "Daniel Hedman", "Tom Rothe", "Gustav Johansson", "Fredrik Sandin", "J. Andreas Larsson", "Yoshiyuki Miyamoto" ]
Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
[ "C" ]
1
4,003
4,003
233,034
0
4,003
0
4,003
0
4,003
-501.735936
10,202.734006
0
2023-12-01T18:52:50
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1016/j.cartre.2021.100027', 'source-data': 'https://doi.org/10.24435/materialscloud:6h-yj', 'other': None}
10.60732/95c19122
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DS_8zft35i5sbgd_0
CA-9_BB_validation__Hedman-Rothe-Johansson-Sandin-Larsson-Miyamoto__DS_8zft35i5sbgd_0