Datasets:
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_1000504071120031366140911 | 10005040711200313661409118648445809616132654494193294980069723981255377040805342670139881459312544137180760637890346964307031525119259980050315695826362518 | 2025-04-16T15:45:08 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -50.457153 | [
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PO_1000610970932836454974994 | 100061097093283645497499449270516083033985522640157021699470101142086670378527499415262897682116322455161433497476852786412551438163417295512712768599850 | 2025-04-16T17:30:38 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -37.252888 | [
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PO_1000681965160084915259818 | 10006819651600849152598188479825970143879384374635687131752393590467392368047400226737838238821379470165153421098638839824839423984403634784010764821162102 | 2025-04-16T20:35:24 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -50.586555 | [
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PO_1000670855429687452626909 | 10006708554296874526269090499206103880353521304177762467714075481461637795936673605297070303127764280986942272400051832024178162597566496844938399396309437 | 2025-04-16T20:11:35 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -58.837517 | [
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PO_1001746704980427077609128 | 10017467049804270776091282784455702637788654188154984695382439100654724013771757373789826444206187730992647152352415487146968238747966412941373089820391323 | 2025-04-16T17:16:57 | DS_101uk70asqhq_0 | 1 | VASP | DFT-PBE | -108.729668 | [
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End of preview. Expand in Data Studio
Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021e
Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021eThis 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_101uk70asqhq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
DP-GEN Cu
Description
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
Dataset authors
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E
Publication
https://doi.org/10.1016/j.cpc.2020.107206
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
15269
Number of atoms
297369
Elements included
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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