Build the statistical structure for layered materials by stacking layers following the Maxwell-Boltzmann energy distribution of their stacking modes.
python COFpiler.py [-h] [--path PATH] [--data DATA] [--i I] [--o O] [--T T] [--s S] [--mirror MIRROR] [--mplane MPLANE] [--L L] [--M M]
-h, --help Show this help message and exit
-data DATA The input file include data needed, form as: form as: the 1st column is the stacking_type, the 2nd is the
Erel (relative energies), the 3rd, 4th and 5th columns are the x, y, z (vector of the shift_vectors)
-i --instr The input structure
-T --tem The experimental synthesize temperature
-path PATH The path where the infile and instr are, the output structure will also save there
-o --outstr_format The output structure format
-s --symmetry The symmetry for the structure, C3, C6 or C4
-m --mirror Enable the consider of mirror shift or not
-mp --mplane The mirror plane for s2 shift
-L L The layer number
-M M The model number
The data file saved the relative energies and slipped vectors of all stacking configurations. They can be in xlsx or csv format. The columns should be named as stacking_type, Erel, x, y, z. Please check the data_example.xlsx for more information
MIT © Richard McRichface