Add rMD17 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: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: rMD17
+---
+### <details><summary>Cite this dataset </summary>Christensen, A. S., and Lilienfeld, O. A. _rMD17_. ColabFit, 2023. https://doi.org/10.60732/682fe04a</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_8rafgy0ly6bt_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+rMD17  
+### Description  
+A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.  
+### Dataset authors  
+Anders S. Christensen, O. Anatole von Lilienfeld  
+### Publication  
+https://doi.org/10.1088/2632-2153/abba6f  
+### Original data link  
+https://doi.org/10.6084/m9.figshare.12672038.v3  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+999906  
+### Number of atoms  
+15598381  
+### 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 sha256:68fdeded9e7078cf7c20fa4098cc1030f3b969397404bf180ab99d026e355d23
+size 523387868

co/co_1.parquet

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+oid sha256:b16fab307014cd295bf170d9321c61fb45887be964ce4e80fa35b99121c955ce
+size 523625563

cs/cs_0.parquet

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+oid sha256:77e906f453f7da609e5ef53347a0f4f04614ea6f17690ec96b6d12c893ea5100
+size 8568

cs_co_map/cs_co_map_0.parquet

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+oid sha256:0cef046d623161448f2447c9542026ec29fa4115a7bc8ad828ec9a6d6a406ba5
+size 10419419

ds.parquet

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+size 17159