├── .examples ├── Cu_210_tilt │ ├── Cu.eam.alloy │ ├── best_grip_data_Cu210.csv │ ├── best_grip_plot_Cu210.png │ ├── lammps_0.936_0.455_0.97_1.76_1_11_900_1000 │ ├── lammps_0.951_0.000_0.62_0.01_1_1_900_24000 │ ├── lammps_0.953_0.857_1.18_2.59_2_7_500_12000 │ └── params.yaml ├── Si_310_twist │ ├── Si.sw │ ├── lammps_1.049_0.800_3.17_3.41_1_1_1100_6000 │ ├── lammps_1.081_0.20_2.91_2.38_1_2_1400_100000 │ ├── lammps_1.102_0.300_4.44_2.18_1_1_1300_61000 │ └── params.yaml ├── Ti_2130_tilt │ ├── POSCAR_LOWER │ ├── POSCAR_UPPER │ ├── Ti.meam.spline │ ├── lammps_0.462_0.000_2.51_0.59_2_1_500_7000 │ ├── lammps_0.508_0.500_2.06_2.51_2_1_700_20000 │ └── params.yaml ├── W_310_twist │ ├── W.eam.alloy │ ├── lammps_2.297_0.200_0.59_0.60_1_1_1100_3000 │ ├── lammps_2.469_0.400_5.56_5.36_2_1_1300_6000 │ └── params.yaml ├── W_552_tilt │ ├── Marinica_2013 │ │ ├── W.eam.fs │ │ ├── best_grip_W_552_Marinica.csv │ │ ├── lammps_2.731_0.571_0.71_0.80_2_7_1600_88000 │ │ ├── lammps_2.732_0.500_0.83_2.47_1_2_3300_24000 │ │ ├── lammps_2.732_0.571_6.41_1.31_2_7_2200_66000 │ │ ├── lammps_2.734_0.571_1.65_4.01_4_7_2300_174000 │ │ ├── lammps_2.734_0.600_5.70_3.35_2_5_1400_113000 │ │ ├── lammps_2.735_0.600_4.87_4.16_2_5_2700_0 │ │ ├── lammps_2.736_0.500_1.94_3.91_1_6_1900_166000 │ │ ├── lammps_2.736_0.600_0.19_3.66_2_5_3100_78000 │ │ ├── lammps_3.047_0.000_1.37_1.49_1_1_1700_0 │ │ └── params.yaml │ └── Zhou_2004 │ │ ├── W.eam.alloy │ │ ├── best_grip_W_552_Zhou.csv │ │ ├── lammps_2.446_0.50_0.14_0.09_1_4_1600_57000 │ │ ├── lammps_2.467_0.33_4.38_0.05_3_3_1900_154000 │ │ ├── lammps_2.497_0.00_0.14_0.11_2_2_1300_3000 │ │ ├── lammps_2.869_0.00_2.40_0.03_1_1_2700_0 │ │ └── params.yaml ├── sample_pbs_submit.sh └── sample_slurm_submit.sh ├── .gitignore ├── LICENSE ├── NOTICE ├── README.md ├── core ├── __init__.py ├── bicrystal.py ├── interstitial.py └── simulation.py ├── main.py ├── params.yaml ├── simul_files ├── lammps.in_1 └── lammps.in_2 └── utils ├── __init__.py 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