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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
sequence
elements
sequence
elements_ratios
sequence
nelements
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nsites
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cell
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pbc
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multiplicity
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software
string
method
string
adsorption_energy
float64
atomic_forces
sequence
atomization_energy
float64
cauchy_stress
sequence
cauchy_stress_volume_normalized
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electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
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max_force_norm
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mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
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property_object_id
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configuration_metadata
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configuration_metadata_id
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configuration_labels
sequence
configuration_names
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configuration_dataset_ids
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configuration_last_modified
timestamp[ns]
configuration_hash
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configuration_id
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dataset_authors
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dataset_description
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dataset_elements
sequence
dataset_nelements
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dataset_nproperty_objects
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dataset_nconfigurations
int32
dataset_nsites
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dataset_adsorption_energy_count
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dataset_atomic_forces_count
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dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
sequence
dataset_nperiodic_dimensions
sequence
dataset_publication_year
string
dataset_total_elements_ratios
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dataset_license
string
dataset_links
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dataset_doi
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dataset_id
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dataset_extended_id
string
Cu288
Cu
A
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[ "Cu" ]
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MD_4178802015180711158523341
2024-08-16T15:25:04
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MD_8041769497871336756638848
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[ "Carbon_Cluster_Training_Set_406", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_19", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1206" ]
[ "DS_6sjhg1f8fv5j_0", "DS_xzo1tvni8bay_0", "DS_mo7q9ajg1lw8_0" ]
2024-01-12T22:56:23
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CO_8765959683650719894216000
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/9f0e607d
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
Cu288
Cu
A
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MD_4178802015180711158523341
2024-08-16T14:17:01
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[ "Carbon_Cluster_Training_Set_449", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_metal_surface__metal_surface_75", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__metal_surface_1262" ]
[ "DS_6sjhg1f8fv5j_0", "DS_xzo1tvni8bay_0", "DS_mo7q9ajg1lw8_0" ]
2024-01-12T22:56:23
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CO_1671082771467827497291767
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C6Cu144
CCu24
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MD_4178802015180711158523341
2024-08-16T14:17:29
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_133", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_177", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_177" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:22
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CO_4232143150215155283778423
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
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MD_4178802015180711158523341
2024-08-16T14:17:38
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_277", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_368", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_368" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:22
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CO_5309100765820182979530074
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C6Cu144
CCu24
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MD_4178802015180711158523341
2024-08-16T15:17:17
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_136", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_180", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_180" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:22
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CO_5677877314835610729297201
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C7Cu144
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MD_4178802015180711158523341
2024-08-16T14:17:40
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_309", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_411", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_411" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:23
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CO_1852825496978509179817958
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C7Cu144
C7Cu144
A144B7
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MD_4178802015180711158523341
2024-08-16T15:09:29
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_331", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_440", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_440" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:23
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CO_6215780639757539124761627
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C9Cu144
CCu16
A16B
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MD_4178802015180711158523341
2024-08-16T14:21:03
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[ "Carbon_Cluster_Training_Set_254", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_337", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_337" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:22
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CO_6137990383672182630787086
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
C7Cu144
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MD_4178802015180711158523341
2024-08-16T14:16:19
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MD_5085563091843178930982360
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[ "Carbon_Cluster_Training_Set_305", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_406", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_406" ]
[ "DS_6sjhg1f8fv5j_0", "DS_vgy50b4qz4p7_0", "DS_xzo1tvni8bay_0" ]
2024-01-12T22:56:23
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CO_3729512695221224841854133
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C", "Cu" ]
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2024-01-11T17:53:18
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MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
CCu144
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[ "Carbon_Cluster_Training_Set_191", "C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_254", "C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_254" ]
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2024-01-12T22:56:22
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CO_9241129722593350470525927
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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2024-01-11T17:53:18
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{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/9f0e607d
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DS_6sjhg1f8fv5j_0
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_6sjhg1f8fv5j_0
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Dataset

CGM-MLP natcomm2023 screening carbon-cluster Cu train

Description

588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li

Publication

https://doi.org/10.1038/s41467-023-44525-z

Original data link

https://github.com/sjtudizhang/CGM-MLP

License

MIT

Number of unique molecular configurations

588

Number of atoms

115460

Elements included

C, Cu

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening carbon-cluster@Cu train. ColabFit, 2024. https://doi.org/10.60732/9f0e607d

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