Add MD22_AT_AT files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: MD22 AT AT
+---
+### <details><summary>Cite this dataset </summary>Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. _MD22 AT AT_. ColabFit, 2023. https://doi.org/10.60732/3e801453</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_eqt5dbhsmm68_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+MD22 AT AT  
+### Description  
+Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}  
+### Dataset authors  
+Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller  
+### Publication  
+https://doi.org/10.1126/sciadv.adf0873  
+### Original data link  
+http://sgdml.org/  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+19999  
+### Number of atoms  
+1199940  
+### Elements included  
+C, H, N, O  
+### 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:f890d29554ec19a80b8ace73d649791187c0bc36dbbf8278cec91870819a4c04
+size 47378845

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:654a7cdaeb8c7ae6bf0818179116bbedb33ba8364ca0afde7c5deb42b7493cdc
+size 16275