Dataset

DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test



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Name DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test
Extended ID DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test_KapilEngel__DS_ech19sh1koj4_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_ech19sh1koj4_0
Files colabfitspec.json

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