DFT polymorphs PNAS 2022 PBE TS glycine validation

Glycine validation 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.

苯、琥珀酸和甘氨酸聚合物热化快照的半局部和混合功能DFT数据集验证甘氨酸PBE-TS数据集，该数据集中的DFT参考能量和力由Quantum Espresso v6.3软件计算得出。计算采用半局部PBE交换关联泛函、Tkatchenko-Scheffler色散校正、优化的一致性规范守恒Vanderbilt赝势、Monkhorst-Pack k点网格，最大间距为0.06 x 2π A^-1，以及波函数的平面波能量截断值为100 Ry。