Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000896890056594528049112
|
100089689005659452804911238306509462059622700276343987901165316270117049591632626690325747216491530270851012331850530368424274520494829389740717096615332
| 2025-04-16T18:43:26
|
DS_on6fusdw5n8q_0
| 1
|
VASP
|
DFT/optB88-vdW
| 8.831203
|
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DS_on6fusdw5n8q_0
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PO_1001211322965057053689593
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DS_on6fusdw5n8q_0
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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| 2025-04-16T15:44:13
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DS_on6fusdw5n8q_0
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VASP
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DFT/optB88-vdW
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DS_on6fusdw5n8q_0
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] |
[
true,
true,
true
] |
C80
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
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| 1
| 3
|
[
1,
1,
1
] |
[
"Amorphous_Bulk",
"Amorphous_Carbon_Training_Set_12",
"G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_14"
] | null |
data/MD/2168/MD_1001496687813636865622168.json
|
data/MD/2229/MD_9321007856532242169222229.json
| null |
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
|
{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.83826488, 7.78527654, 2.6280616]}, "hash": "10014966878136368656221680134808729246558466501845273841490110104599874241035251637013347365175549438619480586514206840940128232773991889847455972752017569", "id": "MD_1001496687813636865622168"}
|
End of preview. Expand
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Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020. ColabFit, 2023. https://doi.org/10.60732/fd1b78a8
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020. ColabFit, 2023. https://doi.org/10.60732/fd1b78a8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_on6fusdw5n8q_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Carbon GAP JCP 2020
Description
GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.
Dataset authors
Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides
Publication
https://doi.org/10.1063/5.0005084
Original data link
https://www.repository.cam.ac.uk/handle/1810/307452
License
CC-BY-4.0
Number of unique molecular configurations
16906
Number of atoms
1270764
Elements included
C
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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