Add sGDML_Benzene_DFT_NC2018 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: sGDML Benzene DFT NC2018
+---
+### <details><summary>Cite this dataset </summary>Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. _sGDML Benzene DFT NC2018_. ColabFit, 2023. https://doi.org/10.60732/18404d62</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_q9y1aat05u42_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+sGDML Benzene DFT NC2018  
+### Description  
+The data used for training the DFT models were created running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Forces and energies were computed using all-electrons at the generalized gradient approximation level of theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, treating van der Waals interactions with the Tkatchenko-Scheffler (TS) method. All calculations were performed with FHI-aims. The final training data was generated by subsampling the full trajectory under preservation of the Maxwell-Boltzmann distribution for the energies.  
+### Dataset authors  
+Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko  
+### Publication  
+https://doi.org/10.1126/sciadv.1603015  
+### Original data link  
+http://sgdml.org/  
+### License  
+MIT  
+### Number of unique molecular configurations  
+49862  
+### Number of atoms  
+598344  
+### Elements included  
+C, H  
+### 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:ad93e8eb7a712e1422c5333d44eac904f3dd930a69a8af387eb60bcf6b987346
+size 39588225

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:95989290c79e9b873ae2bdd79a1f9257a60a94bd90ce61225aacccd5f2cc27f4
+size 18910