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README.md

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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: mit
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: Transition1x-test
----
-# Dataset  
-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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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  
-190277  
-### Number of atoms  
-2106770  
-### Elements included  
-C, H, N, O  
-### Properties included  
-energy, atomic forces, cauchy stress  
-### Cite this dataset
-Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. _Transition1x-test_. ColabFit, 2023. https://doi.org/10.60732/f26a9f60