Example input files for bombardment protocols

Example input files for the two simulation protocols used in the manuscript “Crystallographic orientation dependence of deuterium blistering in tungsten under low-energy irradiation via machine learning molecular dynamics” (to be submitted). The Python scripts calc_D_injection_flux1.py and calc_D_injection_flux2.py implement Protocol 1 and Protocol 2, respectively. The NEP-WH model used in the simulations is provided as nep.txt. The initial atomic configurations for the three surfaces are given in model_001_sur.xyz (the (001) surface), model_110_sur.xyz (the (110) surface), and model_111_sur.xyz (the (111) surface).