dataset inputs, outputs and force field validation data

The excel file contains: 1) the outputs of the AA simulations for DGEBA+PACM and DGEBA+D400 networks at varying DC, with two independent replicas for each system;2) the sets of input parameters of the non-bonded force field used to train the Gaussian Processes for the DGEBA+PACM and DGEBA+D400 systems;3) the outputs of the training CG simulations with a non-bonded force field based on the set of inputs mentioned at (2), with two independent replicas for each system;4) the numerical values of the force field parameters for the final simplified calibration (see Table 2 and Figure 4) at varying DC; 5) the outputs of the validation CG simulations with the final force field (see black stars in Figure5).

本Excel文件包含以下内容：1) 不同DC条件下DGEBA+PACM与DGEBA+D400交联网络的全原子模拟（All-Atom, AA）输出结果，每个体系设置两组独立重复模拟；2) 用于为DGEBA+PACM和DGEBA+D400体系训练高斯过程（Gaussian Processes）的非键相互作用力场输入参数集；3) 采用基于上述第(2)项所述输入参数集构建的非键相互作用力场的训练用粗粒度模拟（Coarse-Grained, CG）输出结果，每个体系设置两组独立重复模拟；4) 经最终简化校准（详见表2与图4）的力场参数在不同DC条件下的数值；5) 使用最终力场完成的验证用粗粒度模拟输出结果（详见图5中的黑色星号标记）。