SiH-GAP -- ColabFit
Collection
Datasets from SiH GAP (https://doi.org/10.1103/PhysRevMaterials.6.065603) in ColabFit format
•
3 items
•
Updated
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1005245778112375213264764
|
10052457781123752132647640583647511305218249878953945470704253910652697511644890763491534816536095427792301242449057197714408284037956548307674142416378442
| 2025-04-17T18:06:06
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,954.238472
|
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| null | null | null | null | null | 3.829134
| 1.773191
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CO_5525678360181814906966118
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[
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H8Si64
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HSi8
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A8B
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[
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/9779/MD_5004406585050022380009779.json
| null |
{"energy-sigma": 0.07200000000000001, "virial-sigma": 0.13939986680069688, "hash": "5004406585050022380009779918620750705291354958497300024658014408407419221856808926764114800521789673555359707680065149651872426370970858647282542603019751", "id": "MD_5004406585050022380009779"}
|
{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_1008880235870985501980440
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| 2025-04-16T21:17:22
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,033.04072
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/0362/MD_8937272361181032212000362.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6317/MD_1306906697678031906646317.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5129/MD_1217619497039625792175129.json
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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H5Si214
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H5Si214
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A214B5
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data/MD/1190/MD_1220136247512216172751190.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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H7Si217
|
HSi31
|
A31B
|
[
"H",
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data/MD/3085/MD_1102899800216525162273085.json
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|
DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
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H8Si64
|
HSi8
|
A8B
|
[
"H",
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3199/MD_1115984626538964102483199.json
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| 2025-04-16T16:56:51
|
DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -22,971.483342
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H5Si214
|
H5Si214
|
A214B5
|
[
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[
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| 219
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5744/MD_9246176873874224837235744.json
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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:
https://materials.colabfit.org/id/DS_a3v4bu6mts6b_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
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:
- Downloads last month
- 19
Size of downloaded dataset files:
1.45 MB
Size of the auto-converted Parquet files:
1.45 MB
Number of rows:
115