DFT polymorphs PNAS 2022 PBE TS succinic acid test

Succinic acid test PBE-TS 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.

本数据集为来源于《基于半局部与混合功能DFT的苯、琥珀酸和甘氨酸聚合物形态热化快照的量子 Espresso v6.3计算数据集》。其中，DFT参考能量与力场计算采用量子 Espresso v6.3软件完成。计算过程中，采用了半局部PBE交换相关泛函、Tkatchenko-Scheffler分散校正、优化后的Vanderbilt赝势、Monkhorst-Pack k点网格，其最大间距为0.06 x 2π Å^-1，以及针对波函数的100 Ry平面波能量截断。