Deep Potential training data for crystalline and disordered TiO2 phases

Data set used to train a Deep Potential (DP) model for crystalline and
disordered TiO2 phases. Training data contain atomic forces, potential
energy, atomic coordinates and cell tensor. Energy and forces were
evaluated with the density functional SCAN, as implemented in
Quantum-ESPRESSO. Atomic configurations of crystalline systems were
generated by random perturbation of atomic positions (0-0.3 A) and cell
tensor (1-10%). Amorphous TiO2 was explored by DP molecular dynamics
(DPMD) at temperatures in the range 300−2500 K and pressure in the range
0−81 GPa.

本数据集用于训练面向晶态与无序相二氧化钛（TiO₂）的深度势（Deep Potential, DP）模型。训练数据集包含原子受力、势能、原子坐标与晶胞张量。势能与原子受力通过基于Quantum-ESPRESSO实现的密度泛函SCAN计算得到。晶态体系的原子构型通过对原子位置（0~0.3埃）与晶胞张量（1%~10%）进行随机扰动生成。非晶态二氧化钛的构型通过深度势分子动力学（Deep Potential Molecular Dynamics, DPMD）在300~2500开尔文的温度区间与0~81吉帕的压力区间内采样获得。