Example of NH₃ adsorption script : Monte Carlo method

Download test_mc_nh3-v3c2.py and NH3-V3C2 model

from susmost import *
from susmost import mc

lt = load_lattice_task('models/NH3-V3C2')
lt.set_ads_energy('nh3-atop-v3c2', -0.5)

temperatures = [300, 400, 600, 1000]
k_B = 0.000086
L = 12
m = mc.make_metropolis(lt, L, temperatures, k_B)

mc.run(m, 5, 1000000)

mc.stat_digest(m)       # print summary on samples statistics