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/ycd9nstg6p.1
Contributor(s):

Description of this data

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 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/ycd9nstg6p.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/ycd9nstg6p.1

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Categories

Machine Learning, Molecular Dynamics, Multiscale Analysis

Licence

CC BY NC 3.0 Learn more

The files associated with this dataset are licensed under a Attribution-NonCommercial 3.0 Unported licence.

What does this mean?

You are free to adapt, copy or redistribute the material, providing you attribute appropriately and do not use the material for commercial purposes.

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