Add sGDML_Malonaldehyde_ccsdt_NC2018_train 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 Malonaldehyde ccsdt NC2018 train
+---
+### <details><summary>Cite this dataset </summary>Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. _sGDML Malonaldehyde ccsdt NC2018 train_. ColabFit, 2023. https://doi.org/10.60732/b53c02ad</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_201vhvywll83_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 Malonaldehyde ccsdt NC2018 train  
+### Description  
+The train set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by 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. Energies and forces were recalculated using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite.  
+### Dataset authors  
+Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko  
+### Publication  
+https://doi.org/10.1038/s41467-018-06169-2  
+### Original data link  
+http://sgdml.org/  
+### License  
+MIT  
+### Number of unique molecular configurations  
+1000  
+### Number of atoms  
+9000  
+### Elements included  
+C, H, 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:d9a644e5e33cf5139df9f0fd87986875288c705228afbe29bd043ad792a08ebc
+size 795476

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:10d69955ae810fa2f488b0eae116a31d59159a6dbf9b6d4e1f5c7ee54c8bfc1c
+size 18580