Add Transition1x-test files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Transition1x-test
+---
+### <details><summary>Cite this dataset </summary>Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. _Transition1x-test_. ColabFit, 2023. https://doi.org/10.60732/f26a9f60</details>  
+#### This 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  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# 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, cauchy stress  
+<br>
+<hr>  
+
+# 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. If `cs/` 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).  
+<br>
+#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
+- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
+- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
+- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
+- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
+- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)  

co/co_0.parquet

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+oid sha256:6469b7eb7328b250e14cf8156e69e994f0ed7e0a3643386ea9cbf405a61ebb71
+size 146399841

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:ac148e479f636784af4f5ef8eed55056f4596a0ac62d6df2fcfa4d796c0c0490
+size 18153