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_1001236263681833915475266
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| 2025-04-16T21:43:25
|
DS_vywqeohskg2j_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,936.310566
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1041181186163354317771502
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H8Si64
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HSi8
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A8B
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| 2
| 3
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[
1,
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[
"validation_structures_amorph_149"
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/7522/MD_1091885006026950875507522.json
| null |
{"energy-sigma": 0.72, "virial-sigma": NaN, "hash": "10918850060269508755075221810416662471179295596243061684340315152310824504734891499669377313499457083118339241358429550200073427727038444441696371448458835", "id": "MD_1091885006026950875507522"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_4934401112970484714339158
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| 2025-04-17T18:06:06
|
DS_vywqeohskg2j_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,936.389218
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1226695645011663478402037
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H8Si64
|
HSi8
|
A8B
|
[
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[
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| 2
| 3
|
[
1,
1,
1
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[
"validation_structures_amorph_139"
] | null |
data/MD/3457/MD_3592753035649081965693457.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1056967842465479429586056
|
10569678424654794295860565464201416384837217799472430507487156540297010832528448190529597247575719812081770429795234163728601276992604373838930937075254120
| 2025-04-16T21:37:22
|
DS_vywqeohskg2j_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -38,955.719156
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5291258071254256948387783
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DS_vywqeohskg2j_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3746/MD_7584038997252648074523746.json
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| 2025-04-17T18:48:22
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DS_vywqeohskg2j_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -6,935.019731
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[] |
[] | null | null | null | null | null | null | null | null | null |
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DS_vywqeohskg2j_0
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DS_vywqeohskg2j_0
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data/MD/4360/MD_2545535083768131627274360.json
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DS_vywqeohskg2j_0
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Quantum ESPRESSO
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[] |
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Quantum ESPRESSO
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_5150723161203368025915557
|
5150723161203368025915557680065443096262135844308451289224751960904861796363549871903354108095163621065376136053348053016034469578098324152348598253284630
| 2025-04-16T20:57:06
|
DS_vywqeohskg2j_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -38,956.352975
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9403949393660156952942256
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[
"validation_structures_amorph_36"
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/4360/MD_2545535083768131627274360.json
| null |
{"energy-sigma": 3.88, "virial-sigma": NaN, "hash": "254553508376813162727436081896574122664662426866720997500606330790834057589957543357545168504100514975853061117916210241542259507683261771813235610532566", "id": "MD_2545535083768131627274360"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
End of preview. Expand
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Cite this dataset
Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP validation. ColabFit, 2023. https://doi.org/10.60732/d2f86b68
Cite this dataset
Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP validation. ColabFit, 2023. https://doi.org/10.60732/d2f86b68This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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https://materials.colabfit.org
Dataset Name
Si-H-GAP validation
Description
A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance.
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
150
Number of atoms
23000
Elements included
H, Si
Properties included
energy
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:
730 kB
Size of the auto-converted Parquet files:
730 kB
Number of rows:
151