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

Published: 28 Aug 2018 | Version 1 | DOI: 10.17632/gk38b5vcw7.1
Contributor(s):

Description of this data

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 wangp@shu.edu.cn.

Experiment data files

This data is associated with the following publication:

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

Published in: Extreme Mechanics Letters

Latest version

  • Version 1

    2018-08-28

    Published: 2018-08-28

    DOI: 10.17632/gk38b5vcw7.1

    Cite this dataset

    WANG, Hongtao; Wang, Peng; Shao, Yecheng; Yang, Wei (2018), “Data for: Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials”, Mendeley Data, v1 http://dx.doi.org/10.17632/gk38b5vcw7.1

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Categories

Machine Learning, Molecular Dynamics, Multiscale Analysis

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The files associated with this dataset are licensed under a Public Domain Dedication licence.

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