CGM-MLP -- ColabFit
Collection
Datasets from CGM-MLP in ColabFit format
•
14 items
•
Updated
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_4922507345081081357817802
|
4922507345081081357817802827749614907423137402369708165792676566427191451616806707355565480904814940195086145811197059192411695626028003573957195486771514
| 2025-04-16T15:41:03
|
DS_j6w4ru800ukq_0
| 1
|
CP2K
|
DFT-PBE+D3
| -1,322.532313
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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0.12703,
-0.006806,
0.005848
],
[
-0.006806,
0.118185,
0.008757
],
[
0.005848,
0.008757,
0.02652
]
] | true
| null | null | null | null | null | 23.50721
| 1.973827
| null |
CO_5880648854054288354353315
| "588064885405428835435331518332603117010027592550035143244665772992828347517527143467763652589941899(...TRUNCATED)
| "114837434970905914923384645469710906262171529796573644528659645142247234362739204951661460829522794(...TRUNCATED)
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[
[
15.027817947,
0,
0
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[
0,
17.3526203058,
0
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[
0,
0,
60
]
] | [[0.00085258,0.00128805,0.622992],[0.0009157,1.44742,2.71351],[1.09756,0.607226,4.88921],[0.145346,0(...TRUNCATED)
|
[
true,
true,
true
] |
C73Cu288
|
C73Cu288
|
A288B73
|
[
"C",
"Cu"
] |
[
0.20221606648199447,
0.7977839335180056
] | [29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,(...TRUNCATED)
| 361
| 2
| 3
|
[
1,
1,
1
] |
[
"Deposited_Carbon_Training_Set_948"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/8848/MD_8041769497871336756638848.json
| null | "{\"config_type\": \"metal_surface\", \"hash\": \"80417694978713367566388483197430042275554843179905(...TRUNCATED)
| "{\"input\": {\"cutoff-energy\": {\"value\": 300, \"units\": \"Ry\"}, \"relative-cutoff-energy\": {\(...TRUNCATED)
|
PO_4988421760888658685205102
| "498842176088865868520510299644940263604261437161343759054494884323840600933092160231830436053229539(...TRUNCATED)
| 2025-04-16T21:27:46
|
DS_j6w4ru800ukq_0
| 1
|
CP2K
|
DFT-PBE+D3
| -1,379.341125
| [[-0.06093,-0.030589,-0.128413],[0.185588,0.131779,-0.896597],[0.666357,0.855774,-0.636839],[-0.6291(...TRUNCATED)
|
[
[
0.14624,
-0.031762,
-0.003513
],
[
-0.031762,
0.132738,
0.015143
],
[
-0.003513,
0.015143,
0.037027
]
] | true
| null | null | null | null | null | 15.202444
| 1.452283
| null |
CO_8324197269451108187596273
| "832419726945110818759627344767521377370998098797001469169152811706406834952347894421270802080431443(...TRUNCATED)
| "321634192407346768836170108016756039841405591222546624138042660749944507154545361790297208863237996(...TRUNCATED)
|
[
[
15.027817947,
0,
0
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[
0,
17.3526203058,
0
],
[
0,
0,
60
]
] | [[0.00085258,0.00128805,0.622992],[0.0009157,1.44742,2.71351],[1.23587,0.718207,4.90034],[15.0384,17(...TRUNCATED)
|
[
true,
true,
true
] |
C49Cu288
|
C49Cu288
|
A288B49
|
[
"C",
"Cu"
] |
[
0.14540059347181009,
0.8545994065281899
] | [29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,29,(...TRUNCATED)
| 337
| 2
| 3
|
[
1,
1,
1
] |
[
"Deposited_Carbon_Training_Set_383"
] | null |
data/MD/3341/MD_4178802015180711158523341.json
|
data/MD/8848/MD_8041769497871336756638848.json
| null | "{\"config_type\": \"metal_surface\", \"hash\": \"80417694978713367566388483197430042275554843179905(...TRUNCATED)
| "{\"input\": {\"cutoff-energy\": {\"value\": 300, \"units\": \"Ry\"}, \"relative-cutoff-energy\": {\(...TRUNCATED)
|
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 deposited-carbon@Cu train. ColabFit, 2024. https://doi.org/10.60732/535052eb
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening deposited-carbon@Cu train. ColabFit, 2024. https://doi.org/10.60732/535052ebThis 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_j6w4ru800ukq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CGM-MLP natcomm2023 screening deposited-carbon@Cu train
Description
1090 structures uniformly selected from the MD/tfMC simulation during the training process of CGM-MLPs. 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
1091
Number of atoms
362898
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:
8.95 MB
Size of the auto-converted Parquet files:
8.95 MB
Number of rows:
1,092