Dataset

DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation


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Name DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation
Extended ID DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation__Kapil-Engel__DS_8ou78o18mvfz_0
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.
Authors Venkat Kapil
Edgar A. Engel
DOI 10.60732/01b77268
https://commons.datacite.org/doi.org/10.60732/01b77268
https://doi.datacite.org/dois/10.60732%2F01b77268
https://doi.org/10.60732/01b77268

Cite as: Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE TS benzene validation." ColabFit, 2023. https://doi.org/10.60732/01b77268.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (50.0%)
H (50.0%)
Number of Configurations 1,000
Number of Atoms 29,712
Links https://doi.org/10.24435/materialscloud:vp-jf
https://doi.org/10.1073/pnas.2111769119
https://github.com/venkatkapil24/data_molecular_fluctuations
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_8ou78o18mvfz_0
Files colabfitspec.json

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