Add QM-22 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: QM-22
+---
+### <details><summary>Cite this dataset </summary>Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. _QM-22_. ColabFit, 2023. https://doi.org/10.60732/999055f6</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_2qq05tdbyovn_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  
+### Description  
+Includes 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  
+Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu  
+### Publication  
+https://doi.org/10.1063/5.0089200  
+### Original data link  
+https://github.com/jmbowma/QM-22  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+6762  
+### Number of atoms  
+101430  
+### Elements included  
+C, H, O  
+### Properties included  
+energy, 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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+size 3760615

cs/cs_0.parquet

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+oid sha256:977d1dd6d6c3d53c0f486624ae7ea941a166f791bedbf12f87a2b7100e7e2eb8
+size 7348

cs_co_map/cs_co_map_0.parquet

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+size 85928

ds.parquet

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+size 16359