Name: DFT polymorphs PNAS 2022 PBE0 MBD glycine test
License: CC-BY-4.0

Dataset

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test

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Species content of dataset

Name :

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test

Authors :

Venkat Kapil, Edgar A. Engel

Description :

Glycine 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.

DOI :

https://doi.org/10.60732/a85ea3a9 https://commons.datacite.org/doi.org/10.60732/a85ea3a9

Cite As :

Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE0 MBD glycine test." ColabFit, 2023. https://doi.org/10.60732/a85ea3a9.

ColabFit ID :

DS_h3jymhr74qv4_0

Extended ID :

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test__Kapil-Engel__DS_h3jymhr74qv4_0

Date Added :

2023-10-10

License :

CC-BY-4.0

Downloads :

Num. Configurations :

200

Num. Atoms :

6,880

Calculated Property Types :

atomic_forces energy

Elements :

C (20.0%) H (50.0%) N (10.0%) O (20.0%)

Methods :

DFT-PBE+TS

Software :

Quantum ESPRESSO v6.3

Publication Link :

https://doi.org/10.1073/pnas.2111769119

Data Source Link :

https://doi.org/10.24435/materialscloud:vp-jf

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