Datasets:
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 |
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DS_in2572v33lon_0
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H32O16
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H2O
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A2B
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[
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data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7813/MD_9950930341703758760497813.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5
Cite this dataset
Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5This 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_in2572v33lon_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HDNNP H2O
Description
Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).
Dataset authors
Tobias Morawietz, Jörg Behler
Publication
https://doi.org/10.1073/pnas.1602375113
Original data link
https://doi.org/10.5281/zenodo.2634097
License
CC-BY-4.0
Number of unique molecular configurations
14537
Number of atoms
1523796
Elements included
H, O
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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