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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PO_4928923251480264751711195 | 4928923251480264751711195771444312842678792889705661546853511449273826957533351664871693043991913844803633352977169434432123374991082583834452509582697466 | 2025-04-16T20:35:09 | DS_mo7q9ajg1lw8_0 | 1 | CP2K | DFT-PBE+D3 | -764.152261 | [
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PO_4983603539803479313821253 | 4983603539803479313821253521496008481530102285450182289852563150138986779422022997162984073464949709842737908574543939195080333764253542771272634653908077 | 2025-04-16T17:05:19 | DS_mo7q9ajg1lw8_0 | 1 | CP2K | DFT-PBE+D3 | -794.811814 | [
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PO_4994180472800966650032619 | 4994180472800966650032619075320676437650191840427440756203946682978613615251141151582324104903864192296059822850141327907094317342637571916546417322655942 | 2025-04-16T18:52:40 | DS_mo7q9ajg1lw8_0 | 1 | CP2K | DFT-PBE+D3 | -669.008273 | [
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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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