├── README.md ├── auto_params.py ├── check_params.py ├── ffield_mod.py ├── lammps_run.py ├── params ├── plot1.png ├── plot2.png ├── plot3.png ├── plot4.png ├── plot5.png └── train_mod.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/README.md -------------------------------------------------------------------------------- /auto_params.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/auto_params.py -------------------------------------------------------------------------------- /check_params.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/check_params.py -------------------------------------------------------------------------------- /ffield_mod.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/ffield_mod.py -------------------------------------------------------------------------------- /lammps_run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/lammps_run.py -------------------------------------------------------------------------------- /params: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/params -------------------------------------------------------------------------------- /plot1.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/plot1.png -------------------------------------------------------------------------------- /plot2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/plot2.png -------------------------------------------------------------------------------- /plot3.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/plot3.png -------------------------------------------------------------------------------- /plot4.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/plot4.png -------------------------------------------------------------------------------- /plot5.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/plot5.png -------------------------------------------------------------------------------- /train_mod.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/winterPack/ReaxFF-Optimization/HEAD/train_mod.py --------------------------------------------------------------------------------