Add cG-SchNet 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: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: cG-SchNet
+---
+### <details><summary>Cite this dataset </summary>Gebauer, N. W., Gastegger, M., Hessmann, S. S., Müller, K., and Schütt, K. T. _cG-SchNet_. ColabFit, 2023. https://doi.org/10.60732/de8af6a2</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_xzaglubh0trq_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+cG-SchNet  
+### Description  
+Configurations from a cG-SchNet trained on a subset of the QM9dataset. Model was trained with the intention of providing molecules withspecified functional groups or motifs, relying on sampling of molecularfingerprint data. Relaxation data for the generated molecules is computedusing ORCA software. Configuration sets include raw data fromcG-SchNet-generated configurations, with models trained on several differenttypes of target data and DFT relaxation data as a separate configurationset. Includes approximately 80,000 configurations.  
+### Dataset authors  
+Niklas W.A. Gebauer, Michael Gastegger, Stefaan S.P. Hessmann, Klaus-Robert Müller, Kristof T. Schütt  
+### Publication  
+https://doi.org/10.1038/s41467-022-28526-y  
+### Original data link  
+https://github.com/atomistic-machine-learning/cG-SchNet/  
+### License  
+MIT  
+### Number of unique molecular configurations  
+23632  
+### Number of atoms  
+418729  
+### Elements included  
+C, F, 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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+oid sha256:03406ae42a199b7d132cc28cd8b852661b888df4a4dc8c899b4c8085a2c81b7a
+size 12730445

cs/cs_0.parquet

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+oid sha256:aad1bb2108ee7bd0f0e1a2a8d633798d5fe0a033f0a432d7863298170acd2f5d
+size 9827

cs_co_map/cs_co_map_0.parquet

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+oid sha256:8e180350d3088e14704f48482b27b5885c17f8c322c3c0560fdbccd09513e29e
+size 911854

ds.parquet

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+oid sha256:cbc78ce6af23fee098b308ebf7c217f6ff7b0c12f31d5a10900ca0616dc7ed38
+size 18307