colabfit/Ta_PINN_2021

Ta PINN 2021数据集包含从1到250个原子的超胞的能量信息，涵盖了8种钽晶体结构的能量-体积关系，不同结构间的均匀变形路径，空位，间隙，低指数取向的表面，对称倾斜晶界，滑移面上的γ面，螺旋位错，液态钽和各种孤立簇。数据集由从头开始分子动力学模拟的快照组成，包含了广泛的密度和温度条件下的原子配置。特别是体心立方结构进行了详尽的采样。数据集还包括原子力、柯西应力等属性。

The Ta PINN 2021 dataset consists of energy information for supercells containing from 1 to 250 atoms, covering energy-volume relations for 8 crystal structures of tantalum, uniform deformation paths between different structures, vacancies, interstitials, surfaces with low-index orientations, symmetrical tilt grain boundaries, γ-surfaces on slip planes, screw dislocations, liquid tantalum, and various isolated clusters. The dataset is composed of snapshots from ab initio molecular dynamics simulations under a wide range of densities and temperatures. The body-centered cubic structure has been sampled in great detail. The dataset also includes properties such as atomic forces and Cauchy stress.