Add GFN-xTB_JCIM_2021 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: gpl-3.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: GFN-xTB JCIM 2021
+---
+### <details><summary>Cite this dataset </summary>Komissarov, L., and Verstraelen, T. _GFN-xTB JCIM 2021_. ColabFit, 2023. https://doi.org/10.60732/029be1b1</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_0x8ozlt9g3y5_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+GFN-xTB JCIM 2021  
+### Description  
+10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.  
+### Dataset authors  
+Leonid Komissarov, Toon Verstraelen  
+### Publication  
+https://doi.org/10.1021/acs.jcim.1c01170  
+### Original data link  
+https://doi.org/10.24435/materialscloud:14-4m  
+### License  
+GPL-3.0  
+### Number of unique molecular configurations  
+157348  
+### Number of atoms  
+4021653  
+### Elements included  
+Br, C, Cl, F, H, N, O, P, S, Si  
+### 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 sha256:641701015517715f7106407e6b2ef3f228477a53b9c209845c9df33107b1128f
+size 255316225

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:c5937e0aa7a6111c3a350e5117343a65ae03c32cfd1eb9c288428b8cec011f41
+size 16447