Pure Python EMT calculator

The EMT potential is included in the ASE package in order to have a simple calculator that can be used for quick demonstrations and tests.


If you want to do a real application using EMT, you should used the much more efficient implementation in the ASAP calculator.

class ase.calculators.emt.EMT[source]

Right now, the only supported elements are: H, C, N, O, Al, Ni, Cu, Pd, Ag, Pt and Au. The EMT parameters for the metals are quite realistic for many purposes, whereas the H, C, N and O parameters are just for fun!

The potential takes a single argument, fixed_cutoff (default: True). If set to False, the global cutoff is chosen from the largest atom present in the simulation, if True it is chosen from the largest atom in the parameter table. False gives the behaviour of the Asap code and older EMT implementations.