├── LICENSE.md ├── README.md ├── root ├── AddEAM.py ├── AddFe2O3.py ├── Auxiliary │ ├── README │ ├── loplsaaMETAL.lt │ ├── loplsaaMETAL.ltOLD │ ├── loplsaaMETAL.prm │ ├── loplsaaMETAL_subset.prm │ └── loplsaa_moltemplateMETAL.py ├── Fe2O3.py ├── Fe_mm.eam.fs ├── Rough.py ├── RoughFe2O3.py ├── __pycache__ │ ├── AddEAM.cpython-313.pyc │ ├── AddFe2O3.cpython-313.pyc │ ├── Fe2O3.cpython-313.pyc │ ├── Rough.cpython-313.pyc │ ├── RoughFe2O3.cpython-313.pyc │ └── lopls.cpython-313.pyc ├── lopls.py └── loplsaaMETAL.lt └── run.py /LICENSE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/LICENSE.md -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/README.md -------------------------------------------------------------------------------- /root/AddEAM.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/AddEAM.py -------------------------------------------------------------------------------- /root/AddFe2O3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/AddFe2O3.py -------------------------------------------------------------------------------- /root/Auxiliary/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/README -------------------------------------------------------------------------------- /root/Auxiliary/loplsaaMETAL.lt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/loplsaaMETAL.lt -------------------------------------------------------------------------------- /root/Auxiliary/loplsaaMETAL.ltOLD: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/loplsaaMETAL.ltOLD -------------------------------------------------------------------------------- /root/Auxiliary/loplsaaMETAL.prm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/loplsaaMETAL.prm -------------------------------------------------------------------------------- /root/Auxiliary/loplsaaMETAL_subset.prm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/loplsaaMETAL_subset.prm -------------------------------------------------------------------------------- /root/Auxiliary/loplsaa_moltemplateMETAL.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Auxiliary/loplsaa_moltemplateMETAL.py -------------------------------------------------------------------------------- /root/Fe2O3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Fe2O3.py -------------------------------------------------------------------------------- /root/Fe_mm.eam.fs: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Fe_mm.eam.fs -------------------------------------------------------------------------------- /root/Rough.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/Rough.py -------------------------------------------------------------------------------- /root/RoughFe2O3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/RoughFe2O3.py -------------------------------------------------------------------------------- /root/__pycache__/AddEAM.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/AddEAM.cpython-313.pyc -------------------------------------------------------------------------------- /root/__pycache__/AddFe2O3.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/AddFe2O3.cpython-313.pyc -------------------------------------------------------------------------------- /root/__pycache__/Fe2O3.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/Fe2O3.cpython-313.pyc -------------------------------------------------------------------------------- /root/__pycache__/Rough.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/Rough.cpython-313.pyc -------------------------------------------------------------------------------- /root/__pycache__/RoughFe2O3.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/RoughFe2O3.cpython-313.pyc -------------------------------------------------------------------------------- /root/__pycache__/lopls.cpython-313.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/__pycache__/lopls.cpython-313.pyc -------------------------------------------------------------------------------- /root/lopls.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/lopls.py -------------------------------------------------------------------------------- /root/loplsaaMETAL.lt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/root/loplsaaMETAL.lt -------------------------------------------------------------------------------- /run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/JE1314/LAMMPS_builder/HEAD/run.py --------------------------------------------------------------------------------