Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | 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
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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VASP 5.x.x
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DFT-PBE
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
|
MD_1019168070956095222336255
| 2024-09-26T13:38:09 |
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|
PO_1004896120504301827870636
| null | null | null |
[
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] |
[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:50 |
1000218317408825374
|
CO_1000218317408825374
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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2024
|
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
| null |
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|
DS_zn8tf2kmgrdm_0
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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] | null | null | null | null | null | -482.945892 | null | 1.834264 | 4.141774 |
{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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MD_1019168070956095222336255
| 2024-09-26T13:38:06 |
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PO_1287820935108408912901666
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[
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] |
[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:18 |
1000761941999454490
|
CO_1000761941999454490
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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2024
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
| null |
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|
DS_zn8tf2kmgrdm_0
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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C62
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[
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100094182402994043
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CO_100094182402994043
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:18 |
1001960553368702363
|
CO_1001960553368702363
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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[
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] | 2024-09-26T17:46:18 |
1002098902902313098
|
CO_1002098902902313098
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
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The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
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DS_zn8tf2kmgrdm_0
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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MD_1019168070956095222336255
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PO_6264319769910124387429933
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[
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] | 2024-09-26T17:47:34 |
1002489029261320163
|
CO_1002489029261320163
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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MD_1019168070956095222336255
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[
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[
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] | 2024-09-26T17:46:18 |
1002917332713100169
|
CO_1002917332713100169
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
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] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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- Graphite with compression and stretching along the c-axis
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|
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CO_1005574941332632380
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
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] |
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graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
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- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
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bonds
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bonds formed
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* pristine
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- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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MD_1019168070956095222336255
| 2024-09-26T13:38:06 |
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PO_6064405267575226368924648
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[
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[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:18 |
1005768981413824305
|
CO_1005768981413824305
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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2024
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
| null |
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|
DS_zn8tf2kmgrdm_0
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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C28
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C
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[
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1006719217704164411
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CO_1006719217704164411
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
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"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
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* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
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] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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MD_1019168070956095222336255
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[
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1006902527471992725
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CO_1006902527471992725
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
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[
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The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
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tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
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|
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[
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1007945805313791229
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CO_1007945805313791229
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
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] |
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graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
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- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
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bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
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] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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- Graphite with compression and stretching along the c-axis
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
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] |
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graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
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- Twisted bilayers with different twisting angles at various layer separations
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bonds
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bonds formed
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* pristine
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- Graphite with compression and stretching along the c-axis
- AIMD trajectories
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{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
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MD_1019168070956095222336255
| 2024-09-26T13:38:05 |
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PO_1225834462342728330207326
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[
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[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:18 |
1011360278053327997
|
CO_1011360278053327997
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
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2024
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{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
| null |
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DS_zn8tf2kmgrdm_0
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Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
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C63
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] | null | null | null | null | null | -491.347856 | null | 3.235604 | 7.967348 |
{"input": {"ecut": "500 eV", "van_der_waals_correction": "MBD"}, "keys": {"atomic-forces": "force", "energy": "Energy"}, "hash": "10191680709560952223362553625300021284093418661938638864626498623632815854819204053839755128928561265531533481344886250787022950323664705503025295136499157", "id": "MD_1019168070956095222336255"}
|
MD_1019168070956095222336255
| 2024-09-26T13:38:06 |
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PO_1221917946918236016008009
| null | null | null |
[
"bilayer__defects__nvt_md_sep3.4__AB_41_temp1500__AB_41_temp1500_step860.xyz__index_0"
] |
[
"DS_zn8tf2kmgrdm_0"
] | 2024-09-26T17:46:18 |
1012201621751223916
|
CO_1012201621751223916
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
|
[
"Mingjian Wen",
"Ellad B. Tadmor"
] |
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions
(compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura-
tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K.
For monolayer graphene, the configurations include:
* pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
* defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy
For bilayer graphene, the configurations include:
* pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
* defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer
bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer
bonds formed
For graphite, the configurations include:
* pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
|
[
"C"
] | 1 | 14,218 | 14,179 | 656,204 | 0 | 14,218 | 0 | 0 | 0 | 14,218 | -365.730968 | 26,207.881575 | 0 | 2024-09-26T13:47:59 |
[
[
1,
1,
1
]
] |
[
3
] |
2024
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1103/PhysRevB.100.195419', 'source-data': 'https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar', 'other': None}
| null |
13074732769253559401128316494620772382893215356079883413816818963291128555863474785851410989557155141772212573462991674756351945845357870032586665344809033
|
DS_zn8tf2kmgrdm_0
|
Carbon_allotrope_multilayer_graphene_graphite_PRB2019__Wen-Tadmor__DS_zn8tf2kmgrdm_0
|
End of preview. Expand
in Data Studio
Dataset
Carbon allotrope multilayer graphene graphite PRB2019
Description
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The configurations in the dataset are generated in two ways: (1) crystals with distortions (compression and stretching of the simulation cell together with random perturbations of atoms), and (2) configura- tions drawn from ab initio molecular dynamics (AIMD) trajectories at 300, 900, and 1500 K. For monolayer graphene, the configurations include:
- pristine
- In-plane compressed and stretched monolayers
- AIMD trajectories
- defected
- Configurations from the minimization of a monolayer with a single vacancy
- AIMD trajectories of monolayers with a single vacancy For bilayer graphene, the configurations include:
- pristine
- AB-stacked bilayers with compression and stretching in the basal plane
- Bilayers with different translational registry (e.g. AA, AB, and SP) at various layer separations
- Twisted bilayers with different twisting angles at various layer separations
- AIMD trajectories of twisted bilayers and bilayers in AB and AA stackings
- defected
- Configurations from the minimization of a bilayer with a single vacancy in each layer
- AIMD trajectories of a bilayer with a single vacancy in one layer and the other layer pristine
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration without interlayer bonds
- AIMD trajectories of a bilayer with a single vacancy in each layer; Initial configuration with interlayer bonds formed For graphite, the configurations include:
- pristine
- Graphite with compression and stretching in the basal plane
- Graphite with compression and stretching along the c-axis
- AIMD trajectories
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Mingjian Wen, Ellad B. Tadmor
Publication
https://doi.org/10.1103/PhysRevB.100.195419
Original data link
https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar
License
CC-BY-4.0
Number of unique molecular configurations
14179
Number of atoms
656204
Elements included
C
Properties included
energy, atomic forces
Cite this dataset
Wen, M., and Tadmor, E. B. Carbon allotrope multilayer graphene graphite PRB2019. ColabFit, 2024. https://doi.org/10.60732/ce311990
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