PhaseForge

Optional dependency

Sqs2tdb requires the calphad extra, plus the sqs2tdb binary (part of ATAT) on PATH, with its SQS database configured via ~/.atat.rc.

uvpip

uv add "materialsframework[calphad]"

pip install "materialsframework[calphad]"

Fits a CALPHAD thermodynamic database (.tdb) solution model directly from SQS energies computed with a MaterialsFramework calculator, bridging MLIP energetics into standard CALPHAD-format phase-stability data.

from materialsframework.calculators import GraceCalculator
from materialsframework.tools.sqs2tdb import Sqs2tdb

s2t = Sqs2tdb(calculator=GraceCalculator())
s2t.fit(species=["Al", "Ni"], lattices=["FCC_A1", "BCC_A2"])

print(s2t.dbf)   # pycalphad Database, ready for StabilityMap or direct pycalphad use

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