Data for: Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials

The source code and examples.
The usage is provided in the Readme.txt file. We copy it below:

Usage:

The multisclae pair (pair_multiscale.h, pair_multiscale.cpp) has been implemented in LAMMPS.

Compile:
cp pair_multiscale.h pair_multiscale.cpp ~/lammps-31Mar17/src
make ubuntu

Usage:

Example:
pair_style multiscale
pair_coeff * * Al.eam.alloy Al.agni Al Al Al 10 100 5 6 1
1 2 3 4 5 6 7 8 9 10

10 coefficients:
1: filename and path for EAM-FS potential
2: filename and path for AGNI potential
3-5: element name
6: Nevery, the CS parameter is computed every Nevery timesteps
7: Nfreq, the CS parameters are averaged every Nfreq timesteps based on the calculated CS parameter in the preceding
portion of the simulation every Nevery timesteps.
8: Threshold value, the atoms in simulation are divided into two sub-regions based on the comparison between averaged
CS parameters and the threshold value

option-coeff:
9: The thickness of the transition region
10: Whether to dump the atomic sub-regions to atomic types.

For more questions, please feel free to contect [e-mail].

源代码与示例。使用说明已提供在 Readme.txt 文件中，以下为具体内容：

使用说明：

多尺度配对（pair_multiscale.h，pair_multiscale.cpp）已在 LAMMPS 中实现。

编译步骤：

将 pair_multiscale.h 和 pair_multiscale.cpp 复制至 ~/lammps-31Mar17/src 目录下，然后执行以下命令进行编译：

make ubuntu

使用示例：

pair_style multiscale

pair_coeff * * Al.eam.alloy Al.agni Al Al Al 10 100 5 6 1

1：EAM-FS 势的文件名及路径
2：AGNI 势的文件名及路径
3-5：元素名称
6：Nevery，CS 参数计算间隔时间步数
7：Nfreq，基于前 Nevery 时间步内计算得到的 CS 参数，每 Nfreq 时间步对 CS 参数进行平均
8：阈值值，根据平均 CS 参数与阈值值的比较，将模拟中的原子划分为两个子区域

选项系数：
9：过渡区域厚度
10：是否将原子子区域导出到原子类型。

如有更多疑问，请随时联系 [e-mail]。