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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_4605013382018147270430416 | 4605013382018147270430416082977440564235822088800096943074128683104894453074805602768522162130089794728066375291944651946520242408118171325229819181405473 | 2025-04-16T17:03:14 | DS_jasbxoigo7r4_0 | 1 | CP2K | DFT-PBE+D3 | -445.218499 | [
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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 graphite train. ColabFit, 2024. https://doi.org/10.60732/85590078
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening graphite train. ColabFit, 2024. https://doi.org/10.60732/85590078This 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_jasbxoigo7r4_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 graphite train
Description
40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. 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
41
Number of atoms
1968
Elements included
C
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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