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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| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
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| null | [
[
164.11194496,
-3.02714095,
19.85334568
],
[
-3.02714095,
53.18288506,
-1.70967771
],
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19.85334568,
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| true | null | null | -1,309.261211 | null | 1.229147 | 3.99193 | {"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [1, 1, 2], "kpoints-density": [3.18369946, 3.18369946, 3.91517374]}, "hash": "6233093638433632764582459361677433460155422760996383762774591709815539854931455842290935631643845291098835896769839626930883377624960349812708366213700517", "id": "MD_6233093638433632764582459"} | MD_6233093638433632764582459 | 2024-08-16T14:36:04 | 8837590040542305374486717186848568639608794016314938213271762419201462728436724013385470546382068374723103460464699150134183192760007820244334825891202202 | PO_8837590040542305374486717 | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | MD_1207782181610877799959501 | null | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_109"
]
| [
"DS_on6fusdw5n8q_0",
"DS_sz9me9r61581_0",
"DS_qslbmhe4bcgg_0"
]
| 2024-01-12T23:02:03 | 1005822283212349574615717167102116883964006521844788995014920452114000633598813285467519608452156016115653848671770814329495630653239489636065197730330052 | CO_1005822283212349574615717 | Carbon_GAP_JCP_2020 | [
"Patrick Rowe",
"Volker L. Deringer",
"Piero Gasparotto",
"Gábor Csányi",
"Angelos Michaelides"
]
| GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional. | [
"C"
]
| 1 | 17,274 | 17,227 | 1,312,457 | 0 | 17,274 | 0 | 17,274 | 0 | 17,274 | -520.864463 | 266,453.320965 | 0 | 2023-12-01T19:02:20 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1063/5.0005084', 'source-data': 'https://www.repository.cam.ac.uk/handle/1810/307452', 'other': None} | 10.60732/fd1b78a8 | 10554791298350869702156343471558348955023721762008529236136108069471691953188964918154873598579246280953798239361735094619465235894810038535862324680499098 | DS_on6fusdw5n8q_0 | Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_on6fusdw5n8q_0 |
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Dataset
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.
Additional details stored in dataset columns prepended with "dataset_".
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
17227
Number of atoms
1312457
Elements included
C
Properties included
energy, atomic forces, cauchy stress
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
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