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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_KapilEngel__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
Elements C (28.57%)
H (42.86%)
O (28.57%)
Number of Data Objects 1,800
Number of Configurations 1,800
Number of Atoms 50,400
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_pqmtyp5bxd46_0
Files colabfitspec.json

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