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23-Single-Element-DNPs_RSCDD_2023-Ni

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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
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property_metadata
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2025-04-16T21:51:46
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-168.241837
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Ni33
Ni
A
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PO_1001791319431577951876928
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2025-04-16T18:13:42
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-79.409462
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Ni16
Ni
A
[ "Ni" ]
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16
1
0
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5193/MD_1266250502855602613735193.json
null
{"materials-project-id": "mp-1094136", "temperature": 437, "hash": "12662505028556026137351935284058919319157346864222780698600554043582785945696995658404747302038093638436706467972606455201483268844422613787018442034518086", "id": "MD_1266250502855602613735193"}
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PO_1002047232611812931667721
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2025-04-16T16:04:57
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-80.643585
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Ni16
Ni
A
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null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/5996/MD_7254722095552994262685996.json
null
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PO_1002426295770218774755939
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2025-04-16T16:26:20
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni32
Ni
A
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32
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1592/MD_1229072388698067718151592.json
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2025-04-16T16:10:44
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni31
Ni
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data/MD/8121/MD_1213582242930949697188121.json
data/MD/1547/MD_7212896525036108519471547.json
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PO_1000671705365537767666522
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2025-04-17T18:16:17
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-156.692352
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Ni
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data/MD/1547/MD_7212896525036108519471547.json
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PO_1002783542082543508472039
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2025-04-17T17:45:49
DS_nue14kckbkdh_0
1
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DFT-PBE
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Ni32
Ni
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PO_1002801700611232800178572
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2025-04-16T21:52:07
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni15
Ni
A
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15
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0
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null
data/MD/8121/MD_1213582242930949697188121.json
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PO_1002923404973842767826338
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2025-04-16T17:44:53
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni16
Ni
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PO_1002942922133540563427261
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2025-04-16T18:47:56
DS_nue14kckbkdh_0
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Ni
A
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PO_1003294815004042917640432
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2025-04-16T16:20:54
DS_nue14kckbkdh_0
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Ni33
Ni
A
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PO_1001254996472007977682937
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2025-04-16T21:29:37
DS_nue14kckbkdh_0
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VASP
DFT-PBE
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Ni16
Ni
A
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PO_1001368427821676842407086
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2025-04-16T22:04:30
DS_nue14kckbkdh_0
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VASP
DFT-PBE
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data/MD/7540/MD_7062696260770034239037540.json
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PO_1001557688910258482701935
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2025-04-16T18:47:00
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-77.141319
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PO_1001660459496423288726011
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2025-04-16T15:44:12
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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PO_4924016301428482646831081
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2025-04-17T18:48:22
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni15
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PO_4927801498868429315443709
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2025-04-16T20:44:25
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-76.289658
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data/MD/9620/MD_6140727495363540633599620.json
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PO_4906569783712604062768471
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2025-04-16T17:20:23
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-78.776871
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Ni16
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data/MD/9070/MD_5254385145730000393819070.json
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PO_4913749126645605199094325
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2025-04-16T18:29:58
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
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Ni32
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2025-04-17T17:56:16
DS_nue14kckbkdh_0
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2025-04-16T16:49:28
DS_nue14kckbkdh_0
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PO_4935444388367706101224864
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2025-04-16T21:13:01
DS_nue14kckbkdh_0
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2025-04-16T15:09:30
DS_nue14kckbkdh_0
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2025-04-16T21:28:46
DS_nue14kckbkdh_0
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2025-04-16T17:47:31
DS_nue14kckbkdh_0
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2025-04-16T15:43:54
DS_nue14kckbkdh_0
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PO_1003567689781976433525697
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2025-04-16T21:21:36
DS_nue14kckbkdh_0
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2025-04-16T21:28:46
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PO_4960553984890670859418977
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2025-04-16T19:07:32
DS_nue14kckbkdh_0
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2025-04-16T21:57:13
DS_nue14kckbkdh_0
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PO_1005682921456019558522488
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2025-04-16T21:29:37
DS_nue14kckbkdh_0
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2025-04-16T16:54:17
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2025-04-16T16:56:18
DS_nue14kckbkdh_0
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2025-04-16T17:41:42
DS_nue14kckbkdh_0
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
PO_4947832673544962996752627
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2025-04-16T20:36:03
DS_nue14kckbkdh_0
1
VASP
DFT-PBE
-58.405071
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true
null
null
null
null
null
7.538443
3.208553
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CO_6493115112756418077627279
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[ true, true, true ]
Ni16
Ni
A
[ "Ni" ]
[ 1 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
16
1
0
[ 0, 0, 0 ]
[ "Ni_iter3_Ni_iter3_2_mp-1008728_elastic_B222_dist03_5_1750_8" ]
null
data/MD/8121/MD_1213582242930949697188121.json
data/MD/1581/MD_1091355767366046379991581.json
null
{"materials-project-id": "mp-1008728", "temperature": 1750, "hash": "1091355767366046379991581484750898141153827702622118526406671964222038716474461318141935661175960507554741654253191463863580457974497652836953479231407988", "id": "MD_1091355767366046379991581"}
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
End of preview. Expand in Data Studio

Cite this dataset Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Ni. ColabFit, 2023. https://doi.org/10.60732/b184fffc

This 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_nue14kckbkdh_0

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Dataset Name

23-Single-Element-DNPs RSCDD 2023-Ni

Description

Configurations of Ni from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0-only

Number of unique molecular configurations

3778

Number of atoms

74782

Elements included

Ni

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. If cs/ 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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Size of the auto-converted Parquet files:
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Number of rows:
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Collection including colabfit/23-Single-Element-DNPs_RSCDD_2023-Ni