Transition1x -- ColabFit
Collection
Datasets from Transition1x in ColabFit format • 3 items • Updated
Datasets:
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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PO_1001818830770780168288781 | 10018188307707801682887818668211385212433726316187988425759635669676993159577232982174698974836652901486684579344416720570336743420882802008217139793896959 | 2025-04-16T18:14:52 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,632.505179 | [
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PO_1001983925644205520041598 | 10019839256442055200415986754857222489442900730771973391959232769610889795595166562551317221749379955753123398742245107119129537953445494477730253704613768 | 2025-04-16T22:03:29 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,197.447289 | [
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PO_1001948470363481576212425 | 10019484703634815762124258782962306492927317997986317415281977486532599314572039443749505078310629053066487135408485084955731635003044874897332221026262540 | 2025-04-17T17:45:49 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -9,177.54417 | [
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PO_1002075670404406172910430 | 10020756704044061729104309522961794926506136909677941530450788770098114688862748499891710322822984885950861105609734671240263428813097357104288551385334305 | 2025-04-16T18:34:37 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,589.454995 | [
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PO_1002004270922658268507206 | 1002004270922658268507206816323553939838144598659681801101418080371624028763502378801894507359739463186444790517055383209509317892387100180266701315129951 | 2025-04-16T18:30:57 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,587.453034 | [
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PO_1000010409592100157254440 | 10000104095921001572544407884361880080401336046101058037107453731647332130650947170678088451157811166803059513242491167620295434091237703564338205509077910 | 2025-04-16T17:31:19 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,634.536669 | [
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PO_1000295340058395881376963 | 10002953400583958813769630890972603597742174709209032609062136666589944661012773846770910254891664618952789297965353034454744506619211345499977893801477370 | 2025-04-16T22:04:30 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,589.546702 | [
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PO_1000235487608411798246998 | 10002354876084117982469986365979695354936169243834081298547954768142958196112629079062915026331740135747106512665384037991734417107131929297597300646273423 | 2025-04-17T18:26:41 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -8,634.86544 | [
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PO_1000251452979048564262149 | 1000251452979048564262149464562051087857320619923827111272110797875360336467821035762218890833526210451848549784679343145631063537924675080551869350909031 | 2025-04-16T18:28:24 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,590.131368 | [
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PO_1000250282960287530956180 | 10002502829602875309561802304877643619687651943368176411903019351383099808927584103311292695362219873237628869131194172381956105215935367576124523042859039 | 2025-04-16T17:26:14 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -9,173.727218 | [
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PO_1000105627260532400923619 | 10001056272605324009236193822693084156730366839611405690196106927609275694973622621236678045868752804145856964983643376313432585310545010011992287771744657 | 2025-04-16T20:22:20 | DS_sn0csplf32qj_0 | 1 | ORCA 5.0.2 | DFT-wb97x | -6,588.926634 | [
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Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x train. ColabFit, 2023. https://doi.org/10.60732/b1104cc5
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. Transition1x train. ColabFit, 2023. https://doi.org/10.60732/b1104cc5This 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_sn0csplf32qj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
Transition1x train
Description
The training 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
62988
Number of atoms
535993
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:
- Downloads last month
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Size of downloaded dataset files:
41.8 MB
Size of the auto-converted Parquet files:
41.8 MB
Number of rows:
62,990