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_1001587914407563156452874 | 10015879144075631564528745915296089233849781994606618093518160995200652214236739166028182044242487776544137310186456320424406232746626335148227837788385314 | 2025-04-16T16:04:42 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -497.989747 | [
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PO_4915496531411825739961812 | 4915496531411825739961812212996058093869932270861688622731694061311825656383111563973998998157295044897233904377159838503016629517052390432452936687538254 | 2025-04-16T17:29:32 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -505.627362 | [
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PO_1005060755288629581027991 | 10050607552886295810279918466193773546175451852730716183802793243828686088981944372010114685330902791920803665725009182485427654034306942697496710809654839 | 2025-04-16T15:09:30 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -812.83599 | [
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PO_4941909656228316168300165 | 4941909656228316168300165017023713649219759333307737069156301106298170408646481127875952805456780467195695026675238517582849280059199609965930916618321681 | 2025-04-16T17:04:26 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -854.398944 | [
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PO_4458739058840914462212180 | 4458739058840914462212180917891177949362914276153012049215323932664760324446001257507019919046396342363899002107242237358123601751206521245188011962788512 | 2025-04-16T19:56:50 | DS_gkumjkncy8ft_0 | 1 | CP2K | DFT-PBE+D3 | -782.153199 | [
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] | null | data/MD/3341/MD_4178802015180711158523341.json | data/MD/8848/MD_8041769497871336756638848.json | null | {"config_type": "metal_surface", "hash": "8041769497871336756638848319743004227555484317990585045426020494630790487036267289371643695078154005944188700497279119886098681806582457831451980474337646", "id": "MD_8041769497871336756638848"} | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_41788... |
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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 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:
https://materials.colabfit.org/id/DS_gkumjkncy8ft_0
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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:
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