Add 3BPA_isolated_atoms 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: 3BPA isolated atoms
+---
+### <details><summary>Cite this dataset </summary>Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. _3BPA isolated atoms_. ColabFit, 2023. https://doi.org/10.60732/bfdb46b7</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_gaq0fec8i6ik_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+3BPA isolated atoms  
+### Description  
+Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.  
+### Dataset authors  
+Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi  
+### Publication  
+https://doi.org/10.1021/acs.jctc.1c00647  
+### Original data link  
+https://doi.org/10.1021/acs.jctc.1c00647  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+4  
+### Number of atoms  
+4  
+### Elements included  
+C, H, N, 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:5d9e84073dcac4bdef22a13e5d914e62fc02a76c596ce6dcc6b3c48bc107331c
+size 18516

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:3a6c810b49c9d43c851ac4db5c9f92a99ac3603d28608af04c2a75aac867588d
+size 16866