from ase.neb import NEBtools from ase.io import read images = read("neb.traj@-5:") nebtools = NEBtools(images) # Get the calculated barrier and the energy change of the reaction. Ef, dE = nebtools.get_barrier() # Get the barrier without any interpolation between highest images. Ef, dE = nebtools.get_barrier(fit=False) # Get the actual maximum force at this point in the simulation. max_force = nebtools.get_fmax() # Create a figure like that coming from ase-gui. fig = nebtools.plot_band() fig.savefig("diffusion-barrier.png") # Create a figure with custom parameters. from matplotlib import pyplot, rcParams rcParams.update({"font.size": 10}) fig = pyplot.figure(figsize=(4.5, 3)) ax = fig.add_axes((0.15, 0.15, 0.8, 0.75)) nebtools.plot_band(ax) fig.savefig("diffusion-barrier.png")
from ase.neb import NEBtools from ase.io import read images = read('neb.traj@-5:') nebtools = NEBtools(images) # Get the calculated barrier and the energy change of the reaction. Ef, dE = nebtools.get_barrier() # Get the barrier without any interpolation between highest images. Ef, dE = nebtools.get_barrier(fit=False) # Get the actual maximum force at this point in the simulation. max_force = nebtools.get_fmax() # Create a figure like that coming from ase-gui. fig = nebtools.plot_band() fig.savefig('diffusion-barrier.png') # Create a figure with custom parameters. from matplotlib import pyplot, rcParams rcParams.update({'font.size': 10}) fig = pyplot.figure(figsize=(4.5, 3)) ax = fig.add_axes((0.15, 0.15, 0.8, 0.75)) nebtools.plot_band(ax) fig.savefig('diffusion-barrier.png')
def NudgedElasticBand(images): nebtools = NEBtools(images) fig = nebtools.plot_band() fig.show()