Dataset

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation



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Name DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation
Extended ID DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation_KapilEngel__DS_n1nilf7ralhq_0
Description Glycine validation 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 (20.0%)
H (50.0%)
N (10.0%)
O (20.0%)
Number of Data Objects 200
Number of Configurations 200
Number of Atoms 7,120
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_n1nilf7ralhq_0
Files colabfitspec.json

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