Dataset

DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train



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Name DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train
Extended ID DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train__Kapil-Engel__DS_pqmtyp5bxd46_0
Description Succinic acid training 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
DOI 10.60732/45375ebf
https://commons.datacite.org/doi.org/10.60732/45375ebf
https://doi.datacite.org/dois/10.60732%2F45375ebf
https://doi.org/10.60732/45375ebf

Cite as: Kapil, V., and Engel, E. A. "DFT polymorphs PNAS 2022 PBE0 MBD succinic acid train." ColabFit, 2023. https://doi.org/10.60732/45375ebf.
For other citation formats, see the DataCite Fabrica page for this dataset.
Property Types atomic_forces
cauchy_stress
energy
Elements C (28.57%)
H (42.86%)
O (28.57%)
Number of Property Objects 1,800
Number of Configurations 1,800
Number of Atoms 50,400
Links https://doi.org/10.24435/materialscloud:vp-jf
https://doi.org/10.1073/pnas.2111769119
https://github.com/venkatkapil24/data_molecular_fluctuations
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Property Objects
ColabFit ID DS_pqmtyp5bxd46_0
Files colabfitspec.json

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