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

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].