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Fix WenAlloys.compute_gamma_radii to match documented formula (#952) #967

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Fix WenAlloys.compute_gamma_radii to match documented formula (#952) #967

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4 changes: 2 additions & 2 deletions src/matminer/featurizers/composition/alloy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -834,8 +834,8 @@ def compute_gamma_radii(miracle_radius_stats):
mrmin = miracle_radius_stats["min"]
mrmax = miracle_radius_stats["max"]

numerator = 1 - np.sqrt((mrmean * mrmin + mrmin**2) / (mrmean + mrmin) ** 2)
denominator = 1 - np.sqrt((mrmean * mrmax + mrmax**2) / (mrmean + mrmax) ** 2)
numerator = 1 - np.sqrt(((mrmean + mrmin) ** 2 - mrmean**2) / (mrmean + mrmin) ** 2)
denominator = 1 - np.sqrt(((mrmean + mrmax) ** 2 - mrmean**2) / (mrmean + mrmax) ** 2)
return numerator / denominator

@staticmethod
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23 changes: 20 additions & 3 deletions tests/featurizers/composition/test_alloy.py
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Expand Up @@ -252,7 +252,7 @@ def test_WenAlloys(self):
"Lambda entropy": -12.084431980055149,
"Mean cohesive energy": 4.382084353941212,
"Mixing enthalpy": 3.6650695863166347,
"Radii gamma": 1.4183511064895242,
"Radii gamma": 1.8548430634198114,
"Radii local mismatch": 0.7953797741513383,
"Shear modulus delta": 0.1794147729878139,
"Shear modulus local mismatch": 3.192861083726266,
Expand Down Expand Up @@ -321,7 +321,7 @@ def test_WenAlloys(self):
"Lambda entropy": -12.084431980055149,
"Mean cohesive energy": 4.382084353941212,
"Mixing enthalpy": 3.6650695863166347,
"Radii gamma": 1.4183511064895242,
"Radii gamma": 1.8548430634198114,
"Radii local mismatch": 0.7953797741513383,
"Shear modulus delta": 0.1794147729878139,
"Shear modulus local mismatch": 3.192861083726266,
Expand Down Expand Up @@ -373,7 +373,7 @@ def test_WenAlloys(self):
"Lambda entropy": -0.014796268010071023,
"Mean cohesive energy": 3.0675,
"Mixing enthalpy": 10.652682648401827,
"Radii gamma": 1.9699221262511677,
"Radii gamma": 3.3935618188826431,
"Radii local mismatch": 23.0625,
"Shear modulus delta": 0.37931021448197916,
"Shear modulus local mismatch": 7.13935787671233,
Expand Down Expand Up @@ -402,6 +402,23 @@ def test_WenAlloys(self):
self.assertAlmostEqual(df["Configuration entropy"].iloc[0], -0.008959, places=5)
self.assertAlmostEqual(df["Configuration entropy"].iloc[1], -0.009039, places=5)

def test_wen_alloys_gamma_radii(self):
# Gamma is the ratio of the solid angles of the smallest and largest
# atoms, omega_S / omega_L, with
# omega = 1 - sqrt(((r + r_bar)**2 - r_bar**2) / (r + r_bar)**2),
# per Wang et al., Scripta Mater. 94 (2015) 28-31
# (doi:10.1016/j.scriptamat.2014.09.010).
# https://github.com/hackingmaterials/matminer/issues/952
r_bar, r_min, r_max = 140.0, 120.0, 160.0

def omega(r):
return 1 - np.sqrt(((r_bar + r) ** 2 - r_bar**2) / (r_bar + r) ** 2)

stats = {"mean": r_bar, "min": r_min, "max": r_max}
expected = omega(r_min) / omega(r_max)
self.assertAlmostEqual(WenAlloys.compute_gamma_radii(stats), expected, places=12)
self.assertAlmostEqual(WenAlloys.compute_gamma_radii(stats), 1.3615503496919474, places=12)


if __name__ == "__main__":
unittest.main()