Bain Path

Traces the potential energy along the Bain transformation path connecting the BCC and FCC structures through a continuous tetragonal distortion.

from ase.build import bulk
from materialsframework.analysis import BainPathAnalyzer
from materialsframework.calculators import RandomCalculator

struct = bulk("Fe", "bcc", a=2.87, cubic=True)
calc = RandomCalculator()

bain = BainPathAnalyzer(calculator=calc)
res = bain.calculate(struct)

print(res["c_a_list"])    # c/a ratios sampled along the path
print(res["energy_list"]) # potential energy at each ratio (eV)

See Theory for the derivation, or the API Reference for the full parameter list.