10.60732/e3efb796

URL

Metadata

DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train Dataset

Venkat Kapil, Edgar A. Engel,
Succinic acid training 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.

Citation

Kapil, V., & Engel, E. A. (2023). DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train (Version 0) [Data set]. ColabFit. https://doi.org/10.60732/E3EFB796