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try: remove det correction #249

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try: remove det correction #249

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10 changes: 5 additions & 5 deletions src/py/mat3ra/made/tools/analyze/interface/zsl.py
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Original file line number Diff line number Diff line change
Expand Up @@ -194,15 +194,15 @@ def _calculate_and_reduce_supercell_matrices(
return film_supercell_matrix, substrate_supercell_matrix, area

def _calculate_strain(self, film_sl_supercell_vectors, substrate_sl_supercell_vectors):
film_det = np.linalg.det(film_sl_supercell_vectors)
substrate_det = np.linalg.det(substrate_sl_supercell_vectors)
# film_det = np.linalg.det(film_sl_supercell_vectors)
# substrate_det = np.linalg.det(substrate_sl_supercell_vectors)

# Handle cases where lattices match but are oriented in opposite directions (e.g., 180° rotation).
# This keeps the right-handed system for the strain calculation.
# The strain calculation uses vector magnitudes, so we need consistent orientation to avoid artificial strain
if (film_det > 0) != (substrate_det > 0):
film_sl_supercell_vectors = film_sl_supercell_vectors.copy()
film_sl_supercell_vectors[1] = -film_sl_supercell_vectors[1]
# if (film_det > 0) != (substrate_det > 0):
# film_sl_supercell_vectors = film_sl_supercell_vectors.copy()
# film_sl_supercell_vectors[1] = -film_sl_supercell_vectors[1]

real_strain_matrix = np.linalg.solve(film_sl_supercell_vectors, substrate_sl_supercell_vectors)
real_strain_matrix = convert_2x2_to_3x3(real_strain_matrix.tolist())
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