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_1000308329897978485035116 | 10003083298979784850351167389077849817578286506387157265339877083407464365141379597369855476660609191429961317760469268033830573676512258413764893796708578 | 2025-04-16T18:03:25 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -123.326095 | [
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PO_1000456919850270595268378 | 10004569198502705952683787309565690381146322922326147229159850818055508189188919302095078708191907520343854551953104799315282894558680390223452069752800552 | 2025-04-16T21:27:46 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -11.654958 | [
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[
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PO_1002379093628049241089565 | 10023790936280492410895652972838079647441223987921280890913988111608273206740955424472698604747149221118553719312760388456034675558296361558299496258606258 | 2025-04-16T20:57:06 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -41.591282 | [
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PO_1002404915533630457857133 | 10024049155336304578571336346794923869286870886050397955705402829738503582732537186287430834870904916445489508642393672125801403602403731005732369007980357 | 2025-04-16T21:29:37 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -52.330845 | [
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PO_4917875140385752256279196 | 4917875140385752256279196708150814011794575683980580547279924807685194264121693839444742559736524097975675680906031676848803733826825125096134363489983159 | 2025-04-17T18:48:22 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -55.641001 | [
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PO_4917254314392520184428105 | 4917254314392520184428105000117852248153908516943152794387279745246456008501499260210748086068383493445681809260087479576403482929069955014598394801780921 | 2025-04-16T18:55:10 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -14.3369 | [
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79,
79,
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0,
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] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4916948021512828627203694 | 4916948021512828627203694119131151484972544692946482050426398145153401357343749822075199803854431678563206510804859084532641693509923438970690120535239625 | 2025-04-16T17:55:48 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -60.455412 | [
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] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4916404301326210863741343 | 4916404301326210863741343882085687593641465309316971521893460723007056040805659220308713795155354508584778633524103249917584230291109023483016688153999106 | 2025-04-16T18:28:24 | DS_tydu7u0h0hhz_0 | 1 | VASP, DP-GEN | DFT-PBE-D3 | -32.611786 | [
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End of preview. Expand in Data Studio
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Au-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/c4492535
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Au-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/c4492535This 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_tydu7u0h0hhz_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
Au-PBE MSMSE 2021
Description
Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.1088/1361-651X/ac4002
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE
License
LGPL-3.0-only
Number of unique molecular configurations
9754
Number of atoms
161580
Elements included
Au
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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