Add Si-H-GAP_reference files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: Si-H-GAP reference
+---
+### <details><summary>Cite this dataset </summary>Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. _Si-H-GAP reference_. ColabFit, 2023. https://doi.org/10.60732/54bc0a93</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_a3v4bu6mts6b_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+Si-H-GAP reference  
+### Description  
+A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evaluate training on a GAP model.  
+### Dataset authors  
+Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi  
+### Publication  
+https://doi.org/10.1103/PhysRevMaterials.6.065603  
+### Original data link  
+https://github.com/dgunruh/Si-H-GAP  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+114  
+### Number of atoms  
+24895  
+### Elements included  
+H, Si  
+### 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:c52bba3313eeb84a794bfd8ea4fc7ad2c33645b2998468fc305c808dd8ee3596
+size 1432066

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:d22b470463bf914e6c723990c3cf95aaadf54b80d3e32337c4232249170b4b69
+size 16744