Coefficient of Thermal Expansion

Estimates the volumetric coefficient of thermal expansion from NPT molecular dynamics run at several temperatures.

from ase.build import bulk
from materialsframework.analysis import CTEAnalyzer
from materialsframework.calculators import GraceCalculator

struct = bulk("Cu", "fcc", a=3.6, cubic=True)
calc = GraceCalculator()  # must be MD-capable (a BaseMDCalculator subclass)

cte = CTEAnalyzer(temperatures=[300, 600, 900], calculator=calc)
res = cte.calculate(struct, steps=10000)

print(res["cte_ppm"])  # volumetric CTE, ppm/K

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