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- Data for: Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentialsThe 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.
- Dataset
- Data for: Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentialsThe 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.
- Dataset
- Data for: Mechanical Twinning in PhosphoreneSupplementary materials
- Dataset
- The collective snapping of a pair of bumping buckled beamsThis dataset contains images and driving protocols used in the paper: "The collective snapping of a pair of bumping buckled beams", published in Extreme Mechanics Letters. Included in this repository are the python scripts that parse and plot the data as well as the required data to reproduce the figures in the main paper. Reproducing the figures is accomplished with the python files: abaqusdata.py abaqusdata_plot.py experimentaldata.py experimentaldata_plot.py lammpsdata.py lammpsdata_plot.py Which read out a subsets of data from the data directory included in the rar files: experimental_data\2022-12-20 Dstar measurements compliation\ experimental_data\2022-09-21 Zooming in to Dstar\ lammpsdata\LAMMPSTESTING\3\ lammpsdata\LAMMPSTESTING\5\ lammpsdata\LAMMPSTESTING\63\ abaqusdata\2022-10-04 ABAQUS results\ abaqusdata\2022-09-28 ABAQUS SKSGO\ abaqusdata\2022-09-28 ABAQUS YUKIC\ abaqusdata\2022-09-29 ABAQUS XYHCV\ Furthermore, the source images for the composed figures are included as well. images\Lammps N=4 sym shots\ images\Lammps N=4 assym shots\ images\two_beam_stability\ images\002_13\ images\002_49\ images\pictures\
- Dataset