Using ACE as a ASE calculator¶

Install pyjulip from https://github.com/casv2/pyjulip

This requires pyjulia to be set up properly first: https://github.com/JuliaPy/pyjulia

In [1]:

import pyjulip
from ase.build import bulk
import time

In [2]:

at = bulk("Al") * (2,2,2)

In [3]:

calc = pyjulip.ACE("./ACE_Al.json")

In [4]:

at.rattle(0.01)

In [5]:

at.set_calculator(calc)

In [6]:

at.get_forces()

Out[6]:

array([[-0.00014092, -0.02436524, -0.04762882],
       [-0.042433  ,  0.02391434, -0.02832742],
       [-0.01745242, -0.05401593,  0.02261669],
       [-0.00415915,  0.01636964,  0.05024348],
       [ 0.00684032,  0.07615094,  0.04716693],
       [-0.00229448, -0.02161298, -0.00072229],
       [ 0.03770642,  0.04145959, -0.06849356],
       [ 0.02193323, -0.05790036,  0.02514498]])

In [7]:

at.get_potential_energy()

Out[7]:

-878.3044107083637

In [8]:

def get_forces(at):
    at.rattle(0.01)
    return at.get_forces()

Timing (ms/atom)¶

In [9]:

N = 100

t1 = time.time()
for i in range(N):
    get_forces(at)
t2 = time.time()

print("FORCE CALL/ATOM [ms]:", ((t2-t1)/N)/len(at) * 1E3)

FORCE CALL/ATOM [ms]: 1.214248538017273

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