blendpy 25.2.1

Blendpy: Blendpy uses atomistic simulations with ASE calculators to compute alloy properties like enthalpy of mixing. It supports binary and multicomponent systems, including alloys and pseudoalloys.

blendpy

Blendpy uses ab initio simulations with ASE calculators to compute alloy properties like enthalpy of mixing. It supports binary and ternary systems, including full and suballoys for compounds.

Installation

Install blendpy easily using pip, Python’s package manager:

$ pip install blendpy

Getting started

from blendpy import Blendpy

# Calculator
from mace.calculators import mace_mp
calc_mace = mace_mp(model="small",
                    dispersion=False,
                    default_dtype="float32",
                    device='cpu')

# The alloy is created by combining two key components.                
alloy_files = ['Au.cif', 'Pt.cif']

# Supercell to create the dilution.
supercell = [2,2,2]

# Create a Blendpy object.
blendpy = Blendpy(alloy_files, supercell, calculator=calc_mace)

# Optimize the structures.
blendpy.optimize(method=BFGSLineSearch, fmax=0.01, steps=500)

# Calculate the enthalpy of mixing for the AuPt alloy.
enthalpy_of_mixing = blendpy.get_enthalpy_of_mixing(A=0, B=1, npoints=21)
print(enthalpy_of_mixing)

License

This is an open source code under MIT License.