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_1001196643441274317894034 | 10011966434412743178940346866828677325433698565049650940933667715953937260622528987052027251813825114222763232911900581927370672447702454140611336915259275 | 2025-04-16T18:56:42 | DS_6sjhg1f8fv5j_0 | 1 | CP2K | DFT-PBE+D3 | -646.466464 | [
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PO_1003123226064887268381130 | 10031232260648872683811302003842645182356450947856955252851120888383627507171345029950775487635430280606098373604450751228968298095075248372075854908211990 | 2025-04-16T15:44:34 | DS_6sjhg1f8fv5j_0 | 1 | CP2K | DFT-PBE+D3 | -496.762256 | [
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PO_4927176378861596241535232 | 4927176378861596241535232138932424445728821070044648881519611328918187412308778893342471308174856738003013420853752644529967345298086109537681259967090678 | 2025-04-16T18:21:17 | DS_6sjhg1f8fv5j_0 | 1 | CP2K | DFT-PBE+D3 | -808.43056 | [
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PO_1006257368745946733561929 | 10062573687459467335619292434277140125428885276085780798639228682624743052254055260492044618499480775195175373922227220904783105880192457192366327177440893 | 2025-04-16T21:37:22 | DS_6sjhg1f8fv5j_0 | 1 | CP2K | DFT-PBE+D3 | -515.82907 | [
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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 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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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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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