Carbon_GAP_JCP_2020_train

Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.

本数据集为GAP-20模型的训练数据。GAP-20可精准预测块体晶态与非晶态相、晶体表面及缺陷结构的相关性质，其预测精度可媲美直接从头算模拟，但计算成本大幅降低。该最终势能函数基于使用optB88-vdW密度泛函理论（DFT）泛函计算得到的参考数据拟合所得。

搜集汇总

背景与挑战

背景概述

该数据集是为GAP-20模型生成的训练数据，包含碳元素的多种结构性质，通过DFT-optB88-vdW方法计算得到，具有高精度和低成本的特点。数据集包含6,088个配置和400,275个碳原子。