Add QM-22_Hydronium files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: apache-2.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: QM-22 Hydronium
+---
+### <details><summary>Cite this dataset </summary>Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. _QM-22 Hydronium_. ColabFit, 2025. https://doi.org/10.60732/cd74ffdf</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_0sa5e1klrpzx_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+QM-22 Hydronium  
+### Description  
+The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.  
+### Dataset authors  
+Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández  
+### Publication  
+https://doi.org/10.1021/acs.jctc.8b00298  
+### Original data link  
+https://github.com/jmbowma/QM-22  
+### License  
+Apache-2.0  
+### Number of unique molecular configurations  
+32141  
+### Number of atoms  
+128564  
+### Elements included  
+H, O  
+### Properties included  
+energy  
+<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 sha256:45bc36edad63e8c75efcf68d67f8ff2b2907e9dc8bcc7dbf6b04a777fac08a58
+size 10590887

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1a5d9a629187f424877fd9d633081cc8139d5301aafb555aa85fd4ba918c1b1d
+size 17392