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string | last_modified
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int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
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string | structure_hash
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list | positions
list | pbc
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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_1001287509428830657676566
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| 2025-04-16T15:44:22
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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A
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[
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] | null |
data/MD/9343/MD_8294498544929325868369343.json
|
data/MD/2229/MD_9321007856532242169222229.json
| null |
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
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{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.82201883, 7.82201891, 2.46393605]}, "hash": "8294498544929325868369343071991251968078047161048167835873160772848870174009461003565746465786111399830567138934313807830293299976972181713917017846967670", "id": "MD_8294498544929325868369343"}
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PO_1001301336507154362237161
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| 2025-04-16T21:52:07
|
DS_sz9me9r61581_0
| 1
|
VASP
|
DFT/optB88-vdW
| -400.570815
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DS_sz9me9r61581_0
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| 2025-04-16T21:51:46
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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| 2025-04-16T21:13:01
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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| 2025-04-16T16:50:16
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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data/MD/7003/MD_5480344686708096561537003.json
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PO_1001806885184630766241159
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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PO_1002683250493672640983533
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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[
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data/MD/2253/MD_6281748854435351772302253.json
|
data/MD/9501/MD_1207782181610877799959501.json
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{"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"}
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|
End of preview. Expand
in Data Studio
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020 train. ColabFit, 2023. https://doi.org/10.60732/9d095830
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020 train. ColabFit, 2023. https://doi.org/10.60732/9d095830This 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_sz9me9r61581_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 train
Description
Training data generated for GAP-20. 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
6088
Number of atoms
400275
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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