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_1001196643441274317894034
|
10011966434412743178940346866828677325433698565049650940933667715953937260622528987052027251813825114222763232911900581927370672447702454140611336915259275
| 2025-04-16T18:56:42
|
DS_6sjhg1f8fv5j_0
| 1
|
CP2K
|
DFT-PBE+D3
| -646.466464
|
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| null | null | null | null | null | 4.54029
| 1.213716
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CO_2796655974670237032551572
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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{"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"}
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| 2025-04-16T16:45:28
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DS_6sjhg1f8fv5j_0
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CP2K
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DFT-PBE+D3
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data/MD/3341/MD_4178802015180711158523341.json
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[
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C18Cu144
|
CCu8
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A8B
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[
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[
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| 2
| 3
|
[
1,
1,
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[
"Carbon_Cluster_Training_Set_379",
"C_G_M_-_M_L_P_-_C_u_-_C_Training_Dataset_deposition__deposition_503",
"C_G_M_-_M_L_P_-_C_u_-_C_-_O_Training_Dataset_deposition__deposition_503"
] | 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 train. ColabFit, 2024. https://doi.org/10.60732/9f0e607d
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening carbon-cluster@Cu train. ColabFit, 2024. https://doi.org/10.60732/9f0e607dThis 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_6sjhg1f8fv5j_0
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Dataset Name
CGM-MLP natcomm2023 screening carbon-cluster@Cu train
Description
588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. 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
588
Number of atoms
115460
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:
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Size of downloaded dataset files:
4.81 MB
Size of the auto-converted Parquet files:
4.81 MB
Number of rows:
589