Add reactive_hydrogen_ACS_2023 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: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: reactive hydrogen ACS 2023
+---
+### <details><summary>Cite this dataset </summary>Stark, W. G., Westermayr, J., Douglas-Gallardo, O. A., Gardner, J., Habershon, S., and Maurer, R. J. _reactive hydrogen ACS 2023_. ColabFit, 2024. https://doi.org/10.60732/d0801836</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_apdpxdjx082p_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+reactive hydrogen ACS 2023  
+### Description  
+This dataset contains structures of Cu, including Cu(111), Cu(100), Cu(110), and Cu(211). Slab settings are as follows: 3 x 3, 6-layered slabs for Cu(111), (100), and (110) surfaces; 1 x 3, 6-layered slabs for Cu(211) surface. Includes some structures representing interation of H2 with one of the Cu surfaces and some structures of Cu sampled at different temperatures.  
+### Dataset authors  
+Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J. Maurer  
+### Publication  
+https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648  
+### Original data link  
+https://dx.doi.org/10.17172/NOMAD/2023.05.03-2  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+3413  
+### Number of atoms  
+191104  
+### Elements included  
+Cu, H  
+### 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 sha256:1ef0178bd49e86293762f1c422bfed1359bc33fb377c34f4a7e8941145b0e58a
+size 7750240

cs/cs_0.parquet

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+oid sha256:8aadf8a8c182b5ad366654921c8d6032ae49715fcc8bf1e122829a9b95fdac59
+size 7799

cs_co_map/cs_co_map_0.parquet

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+oid sha256:7c35f16c9578cd6f5b9f40c17e0958a96e7f6c9b7c0929ca073378b39eeaf8b2
+size 43661

ds.parquet

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+size 17798