Dataset

DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation


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Name :
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation
Authors :
Venkat Kapil, Edgar A. Engel
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.
DOI :
https://doi.org/10.60732/01b77268 https://commons.datacite.org/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.
ColabFit ID :
DS_8ou78o18mvfz_0
Extended ID :
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation__Kapil-Engel__DS_8ou78o18mvfz_0
Date Added :
2023-10-10
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
1,000
Num. Atoms :
29,712
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (50.0%) H (50.0%)
Methods :
DFT-PBE+TS
Software :
Quantum ESPRESSO v6.3
Publication Link :
https://doi.org/10.1073/pnas.2111769119
Data Source Link :
https://doi.org/10.24435/materialscloud:vp-jf
Other Links :
https://github.com/venkatkapil24/data_molecular_fluctuations
Spec File :
colabfitspec.json
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