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_1000582103995804144650238
|
10005821039958041446502386969425085472825275197410370149441590933611634919258929724076095028163682095091574655770893129245472018953156300497771943382691730
| 2025-04-16T20:11:54
|
DS_mo7q9ajg1lw8_0
| 1
|
CP2K
|
DFT-PBE+D3
| -793.536834
|
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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data/MD/3341/MD_4178802015180711158523341.json
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DS_mo7q9ajg1lw8_0
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data/MD/3341/MD_4178802015180711158523341.json
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data/MD/8848/MD_8041769497871336756638848.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cu-C metal surface. ColabFit, 2024. https://doi.org/10.60732/76552006
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cu-C metal surface. ColabFit, 2024. https://doi.org/10.60732/76552006This 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_mo7q9ajg1lw8_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 Cu-C metal surface
Description
Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
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
520
Number of atoms
122294
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:
4.72 MB
Size of the auto-converted Parquet files:
4.72 MB
Number of rows:
521