CGM-MLP -- ColabFit
Collection
Datasets from CGM-MLP in ColabFit format
•
14 items
•
Updated
Dataset Viewer
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_1001587914407563156452874
|
10015879144075631564528745915296089233849781994606618093518160995200652214236739166028182044242487776544137310186456320424406232746626335148227837788385314
| 2025-04-16T16:04:42
|
DS_gkumjkncy8ft_0
| 1
|
CP2K
|
DFT-PBE+D3
| -497.989747
|
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| null | null | null | null | null | 2.748953
| 1.069422
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CO_1020780389678439789711489
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data/MD/3341/MD_4178802015180711158523341.json
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CCu16
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A16B
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[
"Carbon_Cluster_Testing_Set_91",
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"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_370"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/2360/MD_5085563091843178930982360.json
| null |
{"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"}
|
{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening carbon-cluster@Cu test. ColabFit, 2024. https://doi.org/10.60732/eb6e9ead
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening carbon-cluster@Cu test. ColabFit, 2024. https://doi.org/10.60732/eb6e9eadThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
CGM-MLP natcomm2023 screening carbon-cluster@Cu test
Description
192 structures were uniformly selected from the AIMD simulation, excluding any structures that are part of the training set. 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.
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
193
Number of atoms
38004
Elements included
C, Cu
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:
- Downloads last month
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Size of downloaded dataset files:
1.87 MB
Size of the auto-converted Parquet files:
1.87 MB
Number of rows:
194