SiH-GAP -- ColabFit
Collection
Datasets from SiH GAP (https://doi.org/10.1103/PhysRevMaterials.6.065603) in ColabFit format • 3 items • Updated
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_1005245778112375213264764 | 10052457781123752132647640583647511305218249878953945470704253910652697511644890763491534816536095427792301242449057197714408284037956548307674142416378442 | 2025-04-17T18:06:06 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,954.238472 | [
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PO_1008880235870985501980440 | 10088802358709855019804402807304505598038222646316638405642260377817308931818479587907552979735353428656377009753350889014929047199493537658710691497150268 | 2025-04-16T21:17:22 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -23,033.04072 | [
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PO_4489538284269005821279774 | 44895382842690058212797743560566994073603773979825835713148585343823182189239771239696931271464586870901763580029253329817713367785501403613821436775116 | 2025-04-16T16:05:15 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -46,681.321969 | [
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... | 462 | 2 | 3 | [
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PO_1021723761614679632971022 | 1021723761614679632971022088093805538971119393972700171559204945497546702610520795267258418940176475707938804004507925065344978740809960548220687815485536 | 2025-04-16T17:47:45 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,951.056465 | [
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PO_4707167438165006986768288 | 4707167438165006986768288545748992169305926416040956593165138999867096475962613771448701818086150187561187138465476641788715839910381273304516288211632054 | 2025-04-16T21:21:56 | DS_a3v4bu6mts6b_0 | 1 | Quantum ESPRESSO | DFT-PBE | -6,926.903013 | [
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End of preview. Expand in Data Studio
Cite this dataset
Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP reference. ColabFit, 2023. https://doi.org/10.60732/54bc0a93
Cite this dataset
Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP reference. ColabFit, 2023. https://doi.org/10.60732/54bc0a93This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
Si-H-GAP reference
Description
A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evaluate training on a GAP model.
Dataset authors
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi
Publication
https://doi.org/10.1103/PhysRevMaterials.6.065603
Original data link
https://github.com/dgunruh/Si-H-GAP
License
CC-BY-4.0
Number of unique molecular configurations
114
Number of atoms
24895
Elements included
H, Si
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:
1.45 MB
Size of the auto-converted Parquet files:
1.45 MB
Number of rows:
115