Datasets:
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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
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002561842946724187467992
|
10025618429467241874679928848879765425289923448159483544907614096110695975890526189329804813729334175135937887468979008366218520030613480040623559890721923
| 2025-04-16T20:03:41
|
DS_nb8hcpibz1dt_0
| 1
|
VASP
|
DFT-PBE
| -39.472398
|
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[] | null | null | null | null | null | null | 0.168947
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PO_1003153583997215470976278
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10031535839972154709762780228207904244255259993483113748983181803051047319978392144908887111106778327388280774691624875833267394108591949514554571184431597
| 2025-04-16T21:13:01
|
DS_nb8hcpibz1dt_0
| 1
|
VASP
|
DFT-PBE
| -38.49744
|
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[] | null | null | null | null | null | null | 0.014055
| 0.000444
| null |
CO_9413133725428484377929959
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data/MD/0233/MD_1111295378581189963590233.json
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Cite this dataset
Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. NNIP FeH PRM 2021. ColabFit, 2023. https://doi.org/10.60732/6e08b70b
Cite this dataset
Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. NNIP FeH PRM 2021. ColabFit, 2023. https://doi.org/10.60732/6e08b70bThis 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_nb8hcpibz1dt_0
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Dataset Name
NNIP FeH PRM 2021
Description
Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.
Dataset authors
Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hideki Mori, Peijun Yu, Kazuki Matsubara, Nobuyuki Ishikawa, Shigenobu Ogata
Publication
https://doi.org/10.1103/PhysRevMaterials.5.113606
Original data link
https://github.com/mengfsou/NNIP-FeH
License
CC-BY-4.0
Number of unique molecular configurations
20800
Number of atoms
1857588
Elements included
Fe, H
Properties included
energy, atomic forces
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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