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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| 2025-04-16T20:34:36
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DS_58y020ce6b6j_0
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VASP
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data/MD/1100/MD_1053441037392960078391100.json
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PO_1001942420052156425200982
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| 2025-04-16T20:28:34
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DS_58y020ce6b6j_0
| 1
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VASP
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DFT-PBE
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data/MD/1100/MD_1053441037392960078391100.json
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PO_1002076356993316504872910
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| 2025-04-16T15:42:26
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DS_58y020ce6b6j_0
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VASP
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DFT-PBE
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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| 2025-04-16T16:33:20
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DS_58y020ce6b6j_0
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VASP
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Zn4
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Zn
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A
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[
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| 2025-04-16T21:04:12
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DS_58y020ce6b6j_0
| 1
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VASP
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DFT-PBE
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Zn2
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A
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PO_1001621018265015078323339
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| 2025-04-16T16:08:27
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DS_58y020ce6b6j_0
| 1
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VASP
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DFT-PBE
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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VASP
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DS_58y020ce6b6j_0
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VASP
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DFT-PBE
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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DS_58y020ce6b6j_0
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| null | null | null |
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|
PO_4924312076621106467178927
|
4924312076621106467178927103203662110625250009905167229547256894827846399393648236636367811229323489741812357119783703054937020223976120522618454507890337
| 2025-04-16T21:37:22
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -1.118645
|
[
[
0,
0,
0
]
] |
[
[
0.0719,
0,
0
],
[
0,
0.0719,
0
],
[
0,
0,
0.0719
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_9178673832878033515442119
|
9178673832878033515442119741088799551474413508170802621024718901920684821545496038948668838475438909952101010500178165015567452190457136681221656280037840
|
9178673832878033515442119741088799551474413508170802621024718901920684821545496038948668838475438909952101010500178165015567452190457136681221656280037840
|
[
[
2.619,
0,
0
],
[
0,
2.619,
0
],
[
0,
0,
2.619
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Zn
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30
] | 1
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_9635"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
PO_4921095501290844832731115
|
492109550129084483273111594053724892435287191899960888758698052673141919225502264919596808666842275248090748434817765810426612185269477318221880806993340
| 2025-04-16T18:09:42
|
DS_58y020ce6b6j_0
| 1
|
VASP
|
DFT-PBE
| -2.653505
|
[
[
0.088163,
0.014596,
-0.394125
],
[
-0.088163,
-0.014596,
0.394125
]
] |
[
[
0.06926,
0.05195,
-0.09276
],
[
0.05195,
0.01166,
-0.01161
],
[
-0.09276,
-0.01161,
0.3472
]
] | true
| null | null | null | null | null | 0.404129
| 0.404129
| null |
CO_4968147862241383903527720
|
4968147862241383903527720915186300855010695224399299430555400068808858831605884666441284710494744473788033768753497162770393256869809221565425153554114304
|
8268326214930866607565639943875180380391662355200145212730851568054291839521751330473883524435557856516589610416534777367031488501229201553869969863400262
|
[
[
2.636,
0,
0
],
[
1.318,
2.282843,
0
],
[
0,
0,
5.129
]
] |
[
[
3.79948,
2.22563,
0.12124
],
[
1.36676,
0.77176,
2.49304
]
] |
[
true,
true,
true
] |
Zn2
|
Zn
|
A
|
[
"Zn"
] |
[
1
] |
[
30,
30
] | 2
| 1
| 0
|
[
0,
0,
0
] |
[
"zn_mtp_cms2023_11906"
] | null |
data/MD/1100/MD_1053441037392960078391100.json
| null | null | null |
{"input": {"ediff": {"value": 1e-06, "units": "eV"}, "ediffg": {"value": 0.1, "units": "eV/angstrom"}, "encut": {"value": 450, "units": "eV"}, "kpoint-scheme": "gamma-centered Monkhorst-Pack"}, "hash": "10534410373929600783911008290161406882897600564735294778510096945758652769053092200825663945910151812575948399880641970782394788337516265712382001008771659", "id": "MD_1053441037392960078391100"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18
Cite this dataset
Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18This 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_58y020ce6b6j_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Zn MTP CMS2023
Description
A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to derive a potential capable of accurately describing a broad spectrum of local atomic configurations in Zn.
Dataset authors
Haojie Mei, Luyao Cheng, Liang Chen, Feifei Wang, Jinfu Li, Lingti Kong
Publication
https://doi.org/10.1016/j.commatsci.2023.112723
Original data link
https://github.com/meihaojie/Zn_system/tree/main
License
CC-BY-4.0
Number of unique molecular configurations
13299
Number of atoms
276240
Elements included
Zn
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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