colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train
Cite this dataset Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid train. ColabFit, 2023. https://doi.org/10.60732/45375ebf 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_pqmtyp5bxd46_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train.
<details><summary>Cite this dataset </summary>Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid train. ColabFit, 2023. https://doi.org/10.60732/45375ebf</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/DSpqmtyp5bxd460
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 PBE0 MBD succinic acid train
Description
Succinic acid training PBE0-MBD 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
1800
Number of atoms
50400
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. Ifcs/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>