Add DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation 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: DFT polymorphs PNAS 2022 PBE TS benzene validation
+---
+### <details><summary>Cite this dataset </summary>Kapil, V., and Engel, E. A. _DFT polymorphs PNAS 2022 PBE TS benzene validation_. ColabFit, 2023. https://doi.org/10.60732/01b77268</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_8ou78o18mvfz_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+DFT polymorphs PNAS 2022 PBE TS benzene validation  
+### Description  
+Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.  
+### Dataset authors  
+Venkat Kapil, Edgar A. Engel  
+### Publication  
+https://doi.org/10.1073/pnas.2111769119  
+### Original data link  
+https://doi.org/10.24435/materialscloud:vp-jf  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+1000  
+### Number of atoms  
+29712  
+### 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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+oid sha256:b2f6f6264bd28698f40ce101b9fc31749cae91c9d9f236f893e6918a21b12a7f
+size 1740748

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:2a2592210543d7448dcfb19151d3cf7db533ab431afe17cfeec75147358c8f71
+size 18852