COLL -- ColabFit
Collection
Datasets from COLL in ColabFit format
•
3 items
•
Updated
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000062515169197090487270
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| 2025-04-16T16:57:14
|
DS_1y25o4zvyfm0_0
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ORCA
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DFT-revPBE+D3
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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| 2025-04-16T20:44:11
|
DS_1y25o4zvyfm0_0
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[] | null | null | null | null | null | -8.914358
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C3H
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|
A3B
|
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1000345910201382569769939
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| 2025-04-16T17:38:31
|
DS_1y25o4zvyfm0_0
| 1
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|
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[] | null | null | null | null | null | -44.74756
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C3H9O
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C3H9O
|
A9B3C
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[
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] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1000411685526087157283967
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| 2025-04-16T17:48:31
|
DS_1y25o4zvyfm0_0
| 1
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ORCA
|
DFT-revPBE+D3
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[] | null | null | null | null | null | -31.545808
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C3H2O4
|
C3H2O4
|
A4B3C2
|
[
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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PO_1000587791207675578009590
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| 2025-04-16T21:28:46
|
DS_1y25o4zvyfm0_0
| 1
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ORCA
|
DFT-revPBE+D3
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[] | null | null | null | null | null | -15.747122
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C2H3
|
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|
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[
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[
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|
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[
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
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PO_1000774414544431855144346
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| 2025-04-16T20:46:51
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DS_1y25o4zvyfm0_0
| 1
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ORCA
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CH4O
|
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|
A4BC
|
[
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[
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| 3
| 0
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[
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[
"COLL_validation_9289"
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data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1001005945754632436800232
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| 2025-04-16T20:33:59
|
DS_1y25o4zvyfm0_0
| 1
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ORCA
|
DFT-revPBE+D3
| -5,195.657652
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[] | null | null | null | null | null | -23.911764
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data/MD/0827/MD_1028830332760892726700827.json
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DS_1y25o4zvyfm0_0
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End of preview. Expand
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Cite this dataset
Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. COLL validation. ColabFit, 2023. https://doi.org/10.60732/a1ccb643
Cite this dataset
Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. COLL validation. ColabFit, 2023. https://doi.org/10.60732/a1ccb643This 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_1y25o4zvyfm0_0
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https://materials.colabfit.org
Dataset Name
COLL validation
Description
Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
Dataset authors
Johannes Gasteiger, Shankari Giri, Johannes T. Margraf, Stephan Günnemann
Publication
https://doi.org/10.48550/arXiv.2011.14115
Original data link
https://doi.org/10.6084/m9.figshare.13289165.v1
License
CC-BY-4.0
Number of unique molecular configurations
9999
Number of atoms
101829
Elements included
C, H, O
Properties included
energy, atomization 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
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Size of downloaded dataset files:
7.84 MB
Size of the auto-converted Parquet files:
7.84 MB
Number of rows:
10,000