Dataset
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test
Download Dataset XYZ file
| Name | DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test |
|---|---|
| Extended ID | DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test_KapilEngel__DS_xk19rszuj46f_0 |
| Description | Benzene test 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. |
| Authors |
Venkat Kapil Edgar A. Engel |
| Elements |
C (50.0%) H (50.0%) |
| Number of Data Objects | 200 |
| Number of Configurations | 200 |
| Number of Atoms | 5,760 |
| Links |
https://doi.org/10.1073/pnas.2111769119 https://doi.org/10.24435/materialscloud:vp-jf https://github.com/venkatkapil24/data_molecular_fluctuations |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | |
| ColabFit ID | DS_xk19rszuj46f_0 |
| Files | colabfitspec.json |
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