Add JARVIS-QM9-DGL 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: JARVIS-QM9-DGL
+---
+### <details><summary>Cite this dataset </summary>Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. _JARVIS-QM9-DGL_. ColabFit, 2023. https://doi.org/10.60732/403cd4f2</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_tat5i46x3hkr_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+JARVIS-QM9-DGL  
+### Description  
+The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org, as implemented with the Deep Graph Library (DGL) Python package. Units for r2 (electronic spatial extent) are a0^2; for alpha (isotropic polarizability), a0^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.  
+### Dataset authors  
+Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld  
+### Publication  
+https://doi.org/10.1038/sdata.2014.22  
+### Original data link  
+https://ndownloader.figshare.com/files/28541196  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+130831  
+### Number of atoms  
+2358210  
+### Elements included  
+C, F, H, N, O  
+### Properties included  
+energy  
+<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:df523645a62a239d912d6823770fecaa078cb654df65175a4b6b938104142cd2
+size 83444669

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:6a939e88cf00136511c7ae702dcbb6c95a4f4378b164c3cbf1aaeccb60a61af8
+size 18635