23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format
•
24 items
•
Updated
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_1000205560657111502421970
|
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| 2025-04-16T16:29:31
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -53.583733
|
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| null | null | null | null | null | 2.996685
| 1.608832
| null |
CO_8137214059327936179734669
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Au32
|
Au
|
A
|
[
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[
1
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| 1
| 0
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[
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[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_3_341_6"
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data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2085/MD_4829492762750032939402085.json
| null |
{"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"}
|
{"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_1000163764938055927178169
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| 2025-04-16T18:40:35
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -69.734871
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| null | null | null | null | null | 1.530182
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Au24
|
Au
|
A
|
[
"Au"
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[
1
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] | 24
| 1
| 0
|
[
0,
0,
0
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[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_9_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"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_1000413496990047325021937
|
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| 2025-04-16T20:26:39
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -44.610031
|
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DS_iie3c31ar46x_0
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DS_iie3c31ar46x_0
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PO_1003098513527343197642963
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| 2025-04-16T17:21:11
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DS_iie3c31ar46x_0
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VASP
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DFT-PBE
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DS_iie3c31ar46x_0
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DS_iie3c31ar46x_0
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PO_4936823408270748291085960
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DS_iie3c31ar46x_0
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DS_iie3c31ar46x_0
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DS_iie3c31ar46x_0
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VASP
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| 2025-04-16T16:03:23
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DS_iie3c31ar46x_0
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VASP
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Au
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A
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| 2025-04-16T21:12:08
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DS_iie3c31ar46x_0
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VASP
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DFT-PBE
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PO_1004395929334703011465629
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| 2025-04-16T18:26:34
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DS_iie3c31ar46x_0
| 1
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VASP
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DFT-PBE
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DS_iie3c31ar46x_0
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| 2025-04-17T17:35:57
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DS_iie3c31ar46x_0
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DFT-PBE
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Au16
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A
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PO_1005279090076088052971723
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| 2025-04-16T16:08:59
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DS_iie3c31ar46x_0
| 1
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VASP
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DFT-PBE
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PO_1005659063334503073912176
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| 2025-04-16T18:16:44
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DS_iie3c31ar46x_0
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VASP
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DFT-PBE
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Au33
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Au
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A
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PO_1006353867206427165137656
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| 2025-04-16T16:28:19
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DS_iie3c31ar46x_0
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VASP
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DFT-PBE
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Au16
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data/MD/3434/MD_8347049687157280079583434.json
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PO_1006229719283302675228173
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| 2025-04-16T16:32:07
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DS_iie3c31ar46x_0
| 1
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VASP
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DFT-PBE
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DS_iie3c31ar46x_0
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DS_iie3c31ar46x_0
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| 2025-04-16T18:33:21
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DS_iie3c31ar46x_0
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VASP
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data/MD/3434/MD_8347049687157280079583434.json
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| 2025-04-16T21:22:14
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DS_iie3c31ar46x_0
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VASP
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DFT-PBE
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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"}
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Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Au. ColabFit, 2023. https://doi.org/10.60732/7c0dfbc8
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Au. ColabFit, 2023. https://doi.org/10.60732/7c0dfbc8This 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_iie3c31ar46x_0
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Dataset Name
23-Single-Element-DNPs RSCDD 2023-Au
Description
Configurations of Au 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
3585
Number of atoms
89006
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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Size of downloaded dataset files:
3.9 MB
Size of the auto-converted Parquet files:
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Number of rows:
7,188