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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000898298908236166040383
|
10008982989082361660403834377659547010458665273200829034483594279506232437607497541205390714146470476053203965031183261512560159331942985722301914414018049
| 2025-04-16T16:30:40
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -928.356506
|
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| null | null | null | null | null | 10.851162
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| 2025-04-16T16:51:12
|
DS_qgi1kbtdzwmm_0
| 1
|
VASP
|
DFT-PBE
| -930.746643
|
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| null | null | null | null | null | 9.316134
| 3.476645
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CO_8997182304401899477073678
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Hf32O64
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HfO2
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A2B
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[
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data/MD/6415/MD_6206330277285791203846415.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb
Cite this dataset
Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcbThis 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_qgi1kbtdzwmm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HfO2 DPGEN PRB 2021
Description
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
Dataset authors
Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu
Publication
https://doi.org/10.1103/PhysRevB.103.024108
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
28506
Number of atoms
2736576
Elements included
Hf, O
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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