Dataset Viewer
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_1000860308892864175394445
|
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| 2025-04-16T15:42:56
|
DS_6e5ljaqa3cfr_0
| 1
|
VASP
|
DFT-PBE-D3
| -42.955128
|
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[] | null | null | null | null | null | null | 0.143438
| 0.06897
| null |
CO_5257320704053889519407178
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true,
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Ag16
|
Ag
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A
|
[
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[
1
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[
"deepmd_set.000_764"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1000951265368446181203528
|
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| 2025-04-16T16:10:10
|
DS_6e5ljaqa3cfr_0
| 1
|
VASP
|
DFT-PBE-D3
| -43.396049
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[] | null | null | null | null | null | null | 0.058336
| 0.034776
| null |
CO_3571187815762364794972503
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Ag16
|
Ag
|
A
|
[
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[
1
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| 1
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[
"deepmd_set.000_141"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
PO_1001110726250585145593215
|
10011107262505851455932156780880836765397596198107837943043163870996873009643857424755973897223907859595375969871760322436340067204920142538726270793665936
| 2025-04-16T18:13:42
|
DS_6e5ljaqa3cfr_0
| 1
|
VASP
|
DFT-PBE-D3
| -25.491335
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| null | null | null | null | null | 13.928823
| 6.625506
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CO_7156585589524092812502773
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[
true,
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Ag16
|
Ag
|
A
|
[
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[
1
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[
"data.034_set.000_59"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_1001308754248673336357456
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| 2025-04-16T16:54:17
|
DS_6e5ljaqa3cfr_0
| 1
|
VASP
|
DFT-PBE-D3
| -85.783936
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T19:57:22
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DS_6e5ljaqa3cfr_0
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| 2025-04-17T18:37:27
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DS_6e5ljaqa3cfr_0
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DFT-PBE-D3
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PO_1002497126797026226454726
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| 2025-04-16T21:22:14
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DS_6e5ljaqa3cfr_0
| 1
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VASP
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DFT-PBE-D3
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data/MD/4240/MD_9985399391223336507104240.json
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| 2025-04-16T18:08:56
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DS_6e5ljaqa3cfr_0
| 1
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VASP
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DFT-PBE-D3
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1000585343842537824379571
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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Ag16
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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CO_9416238405858475779772293
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Ag16
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data/MD/4240/MD_9985399391223336507104240.json
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PO_1002614348301167723676614
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| 2025-04-17T18:48:22
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DS_6e5ljaqa3cfr_0
| 1
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VASP
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DFT-PBE-D3
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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| 2025-04-16T17:47:45
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DS_6e5ljaqa3cfr_0
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VASP
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| 2025-04-16T21:43:16
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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VASP
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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PO_4926468195359477052574766
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| 2025-04-16T20:11:54
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DS_6e5ljaqa3cfr_0
| 1
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VASP
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DFT-PBE-D3
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Ag12
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data/MD/4240/MD_9985399391223336507104240.json
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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DS_6e5ljaqa3cfr_0
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VASP
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DFT-PBE-D3
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data/MD/4240/MD_9985399391223336507104240.json
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|
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Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Ag-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/93adbc95
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Ag-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/93adbc95This 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_6e5ljaqa3cfr_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ag-PBE MSMSE 2021
Description
Approximately 7,600 configurations of Ag 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=Ag-PBE
License
LGPL-3.0-only
Number of unique molecular configurations
7589
Number of atoms
152114
Elements included
Ag
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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