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_1000829693551302748650319
|
1000829693551302748650319958905715215272993788002943475653694394548470849737232732788665719125809968461532420034861718905923417718478491651370719815911738
| 2025-04-16T21:23:51
|
DS_k85kj1kiekip_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -18,014.505859
|
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| null | null | null | null | null | 2.950533
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000817730735680778073038
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| 2025-04-16T22:03:29
|
DS_k85kj1kiekip_0
| 1
|
CP2K
|
NVT
| -46,030.371094
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| 2025-04-16T21:38:17
|
DS_k85kj1kiekip_0
| 1
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CP2K
|
NVT
| -26.394342
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Mo36Pt8S72
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Mo9Pt2S18
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A18B9C2
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000919516380952932982299
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DS_k85kj1kiekip_0
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CP2K
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NVT
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Al96O144
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Al2O3
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A3B2
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[
"Al",
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[
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PO_1000963578843074087016153
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DS_k85kj1kiekip_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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CO_8036047751427291900382723
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[
true,
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true
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C80H80N16
|
C5H5N
|
A5B5C
|
[
"C",
"H",
"N"
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|
DS_k85kj1kiekip_0
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Quantum ESPRESSO
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DFT-PBE
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[
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true
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C80H80N16
|
C5H5N
|
A5B5C
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000902318337515050424240
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| 2025-04-16T18:49:22
|
DS_k85kj1kiekip_0
| 1
|
CP2K
|
NVT
| -49.650681
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[
true,
true,
true
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Mo36Pt15S72
|
Mo12Pt5S24
|
A24B12C5
|
[
"Mo",
"Pt",
"S"
] |
[
0.2926829268292683,
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0.5853658536585366
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| 123
| 3
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null | "{\"hash\": \"10868450558671247443152026947160338505683745266658651051718065983487878962987857602829(...TRUNCATED)
|
End of preview. Expand
in Data Studio
Cite this dataset
Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670
Cite this dataset
Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670This 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_k85kj1kiekip_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DeePMD SE
Description
127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition
Dataset authors
Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Saidi, Roberto Car, Weinan E
Publication
https://papers.nips.cc/paper_files/paper/2018/file/e2ad76f2326fbc6b56a45a56c59fafdb-Paper.pdf
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset
License
LGPL-3.0-only
Number of unique molecular configurations
126631
Number of atoms
26210897
Elements included
Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, Si, Ti
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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