Dataset
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test
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| Name | DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test |
|---|---|
| Extended ID | DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test__Kapil-Engel__DS_23820czfaq24_0 |
| Description | Benzene test 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/de02dca3
https://commons.datacite.org/doi.org/10.60732/de02dca3 https://doi.datacite.org/dois/10.60732%2Fde02dca3 https://doi.org/10.60732/de02dca3 Cite as: Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE TS benzene test." ColabFit, 2023. https://doi.org/10.60732/de02dca3. 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 | 29,736 |
| 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_23820czfaq24_0 |
| Files | colabfitspec.json |
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