Download Dataset XYZ file

Name DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation
Extended ID DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation_KapilEngel__DS_nny0vpj1dy9s_0
Description Succinic acid 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/fa9d54f4

Cite as: Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE TS succinic acid validation." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (28.57%)
H (42.86%)
O (28.57%)
Number of Data Objects 500
Number of Configurations 500
Number of Atoms 14,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_nny0vpj1dy9s_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.