WS22 -- ColabFit
Collection
Datasets from WS22 (https://doi.org/10.5281/zenodo.7032333) in ColabFit format
•
10 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_1000027077068345268977901
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| 2025-04-16T16:55:35
|
DS_wqezpu0pw9io_0
| 1
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Gaussian 09
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DFT-PBE0
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[] | null | null | null | null | null | null | 7.17699
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data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/4942/MD_7706663352090747609624942.json
| null |
{"conformation-identifier": "cis", "dipole-moment": [1.707232137864423, 2.918258546628371, -0.2839504333680706], "electronic-spatial-extent": 311.7167, "isotropic-polarizability": [55.5553579, 1.97256531, 41.7325962, 55.5553579, 1.97256531, 41.7325962], "mulliken-charges": [[0.071894], [-0.351731], [-0.257741], [-0.349176], [0.17235], [0.233182], [0.259428], [0.221794]], "quadrupole-moment": [[-20.4059, -2.6028, -0.8804], [-2.6028, -27.7771, -0.5126], [-0.8804, -0.5126, -25.2408]], "rotational-constants": [20.4994933, 6.099678, 4.724501], "hash": "7706663352090747609624942495491587905007597837098797386538309815004952422281204272064647674305242739283143438940954976151992927356597948299572269240791697", "id": "MD_7706663352090747609624942"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000044475039954840606132
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| 2025-04-16T15:40:54
|
DS_wqezpu0pw9io_0
| 1
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Gaussian 09
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[] | null | null | null | null | null | null | 2.71492
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C3H4O
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data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/8968/MD_1264152061352330748048968.json
| null |
{"conformation-identifier": "cis-trans", "dipole-moment": [0.8558031390590449, 1.8638670131916732, -1.2922459548077168], "electronic-spatial-extent": 300.2685, "isotropic-polarizability": [45.1142388, -0.387379453, 35.4498565, 45.1142388, -0.387379453, 35.4498565], "mulliken-charges": [[0.068418], [-0.264583], [-0.237562], [-0.408561], [0.174255], [0.21308], [0.217803], [0.23715]], "quadrupole-moment": [[-23.2211, -2.7327, 1.5384], [-2.7327, -25.1356, 3.2403], [1.5384, 3.2403, -25.6186]], "rotational-constants": [25.2612629, 5.4851412, 4.9087409], "hash": "12641520613523307480489685217003314720158461095417264055817373313083714923639920098244237513188376506506412068684425370216007027759695363923812736458450222", "id": "MD_1264152061352330748048968"}
|
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
|
PO_1000013777369939458594101
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| 2025-04-17T17:56:16
|
DS_wqezpu0pw9io_0
| 1
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Gaussian 09
|
DFT-PBE0
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data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/9194/MD_4819430420298909324029194.json
| null |
{"conformation-identifier": "cis", "dipole-moment": [1.6143526701064994, 2.3287329359733624, -0.25872664768828], "electronic-spatial-extent": 307.1641, "isotropic-polarizability": [55.406216, 0.330981726, 40.0596822, 55.406216, 0.330981726, 40.0596822], "mulliken-charges": [[0.11504], [-0.289132], [-0.267533], [-0.375209], [0.117418], [0.206351], [0.273407], [0.219659]], "quadrupole-moment": [[-20.9344, -2.0248, -0.9513], [-2.0248, -27.1103, -0.5596], [-0.9513, -0.5596, -24.959]], "rotational-constants": [22.8916587, 6.0912622, 4.8358875], "hash": "4819430420298909324029194767117482686069779898937554052951291044136518820369981791426984015245090811725205582065226239368988260461464264950726395859875515", "id": "MD_4819430420298909324029194"}
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{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
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PO_1000025451202010189243707
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| 2025-04-16T17:48:31
|
DS_wqezpu0pw9io_0
| 1
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Gaussian 09
|
DFT-PBE0
| -5,216.807463
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[] | null | null | null | null | null | null | 2.263214
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C3H4O
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data/MD/6151/MD_1328053828533783752466151.json
|
data/MD/7652/MD_8732672175098455523667652.json
| null |
{"conformation-identifier": "cis", "dipole-moment": [1.0308292987316676, 2.434060361436596, -0.07820132018402257], "electronic-spatial-extent": 298.9772, "isotropic-polarizability": [49.9239556, 0.0243243833, 35.5695307, 49.9239556, 0.0243243833, 35.5695307], "mulliken-charges": [[0.094836], [-0.291257], [-0.314593], [-0.375877], [0.177767], [0.223094], [0.255091], [0.230939]], "quadrupole-moment": [[-19.6092, -1.882, -0.0896], [-1.882, -27.1803, 0.2976], [-0.0896, 0.2976, -24.768]], "rotational-constants": [23.3426281, 6.3395261, 4.9925782], "hash": "8732672175098455523667652582141398269973514382742681566193154344613034648235385656980349293921682691317240470219091979933134272879418625133683699318541486", "id": "MD_8732672175098455523667652"}
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{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
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PO_1000000956471824480981717
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| 2025-04-16T17:29:43
|
DS_wqezpu0pw9io_0
| 1
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Gaussian 09
|
DFT-PBE0
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data/MD/6151/MD_1328053828533783752466151.json
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DS_wqezpu0pw9io_0
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|
End of preview. Expand
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Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 acrolein. ColabFit, 2023. https://doi.org/10.60732/0f9d02a8
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 acrolein. ColabFit, 2023. https://doi.org/10.60732/0f9d02a8This 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_wqezpu0pw9io_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
WS22 acrolein
Description
Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Dataset authors
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publication
https://doi.org/10.1038/s41597-023-01998-3
Original data link
https://doi.org/10.5281/zenodo.7032333
License
CC-BY-4.0
Number of unique molecular configurations
119993
Number of atoms
959944
Elements included
C, 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:
- Downloads last month
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Size of downloaded dataset files:
91.8 MB
Size of the auto-converted Parquet files:
91.8 MB
Number of rows:
119,994