Transition1x -- ColabFit
Collection
Datasets from Transition1x 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T20:04:36
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data/MD/4048/MD_1326505941519380428594048.json
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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A5B3C2D
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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C3H5NO2
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A5B3C2D
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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C3H5NO2
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A5B3C2D
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PO_1002582062918019811946310
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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C3H5NO2
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C3H5NO2
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A5B3C2D
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[
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PO_1002580870156554264302840
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| 2025-04-16T21:51:00
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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C3H5NO2
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C3H5NO2
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A5B3C2D
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[
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PO_1002598509646053539740834
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| 2025-04-16T19:05:49
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DS_zzfaosyakwom_0
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A5B3C2D
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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A5B3C2D
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| 2025-04-16T16:33:27
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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C3H5NO2
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C3H5NO2
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A5B3C2D
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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DS_zzfaosyakwom_0
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A5B3C2D
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DS_zzfaosyakwom_0
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C3H5NO2
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C3H5NO2
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A5B3C2D
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DS_zzfaosyakwom_0
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C3H5NO2
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C3H5NO2
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A5B3C2D
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data/MD/4048/MD_1326505941519380428594048.json
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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C2H3N3O2
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data/MD/4048/MD_1326505941519380428594048.json
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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DS_zzfaosyakwom_0
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C3H5NO2
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DS_zzfaosyakwom_0
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ORCA 5.0.2
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DFT-wb97x
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data/MD/4048/MD_1326505941519380428594048.json
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|
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Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x-test. ColabFit, 2023. https://doi.org/10.60732/f26a9f60
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x-test. ColabFit, 2023. https://doi.org/10.60732/f26a9f60This 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_zzfaosyakwom_0
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Dataset Name
Transition1x-test
Description
The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of forces and energies of molecular configurations on and around reaction pathways at the ωB97x/6-31 G(d) level of theory. The configurations contained in this dataset allow a better representation of features in transition state regions when compared to other benchmark datasets -- in particular QM9 and ANI1x.
Dataset authors
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther
Publication
https://doi.org/10.1038/s41597-022-01870-w
Original data link
https://doi.org/10.6084/m9.figshare.19614657.v4
License
MIT
Number of unique molecular configurations
190261
Number of atoms
2106595
Elements included
C, H, N, 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:
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Size of downloaded dataset files:
146 MB
Size of the auto-converted Parquet files:
146 MB
Number of rows:
190,262