DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test

Succinic acid 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.本数据集取自论文《半局域与杂化泛函密度泛函理论（Density Functional Theory, DFT）数据：苯、琥珀酸与甘氨酸多晶型热化快照》中的琥珀酸测试PBE0-MBD数据集。DFT参考能量与原子受力均通过Quantum Espresso v6.3软件计算得到，计算采用半局域PBE交换关联泛函、Tkatchenko-Scheffler色散校正方案、优化后的守恒型范德堡赝势（norm-conserving Vanderbilt pseudopotentials），k点网格采用Monkhorst-Pack布点方案，最大间距为0.06×2π Å⁻¹，波函数的平面波能量截断值设置为100 Ry。