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 firstname.lastname@example.org.