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--- |
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configs: |
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- config_name: default |
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data_files: "co/*.parquet" |
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- config_name: info |
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data_files: "ds.parquet" |
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license: mit |
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tags: |
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- molecular dynamics |
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- mlip |
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- interatomic potential |
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pretty_name: Transition1x-validation |
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--- |
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### <details><summary>Cite this dataset </summary>Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. _Transition1x-validation_. ColabFit, 2023. https://doi.org/10.60732/8e8402d6</details> |
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#### This dataset has been curated and formatted for the ColabFit Exchange |
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#### This dataset is also available on the ColabFit Exchange: |
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https://materials.colabfit.org/id/DS_ktku4cml3al7_0 |
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#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
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https://materials.colabfit.org |
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<br><hr> |
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# Dataset Name |
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Transition1x-validation |
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### Description |
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The validation 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. |
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### Dataset authors |
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Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther |
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### Publication |
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https://doi.org/10.1038/s41597-022-01870-w |
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### Original data link |
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https://doi.org/10.6084/m9.figshare.19614657.v4 |
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### License |
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MIT |
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### Number of unique molecular configurations |
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264972 |
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### Number of atoms |
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3743153 |
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### Elements included |
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C, H, N, O |
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### Properties included |
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energy, atomic forces |
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<br> |
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<hr> |
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# Usage |
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- `ds.parquet` : Aggregated dataset information. |
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- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
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- `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset. |
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- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
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<br> |
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
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- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
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- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
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- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
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- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
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- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
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