Dataset

DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation




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Name :
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation
ColabFit ID :
Description :
Glycine 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 2Ï€ A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
Authors :
Venkat Kapil, Edgar A. Engel
DOI :
10.60732/2d6ebecc https://commons.datacite.org/doi.org/10.60732/2d6ebecc https://doi.datacite.org/dois/10.60732%2F2d6ebecc https://doi.org/10.60732/2d6ebecc Cite as: Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE TS glycine validation." ColabFit, 2023. https://doi.org/10.60732/2d6ebecc.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
500
Num. Atoms :
17,800
Downloads :
19
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (20.0%) H (50.0%) N (10.0%) O (20.0%)
Methods :
DFT-PBE+TS
Software :
Quantum ESPRESSO v6.3
Configuration Sets by Name :
Configuration Sets by ID :

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