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Fix code sample in README (#115)
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mjwen authored Jul 18, 2023
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -31,7 +31,7 @@ samples = [molecule("H2O"), molecule("NO2"), molecule("CO2")]

# Setup descriptors
cm_desc = CoulombMatrix(n_atoms_max=3, permutation="sorted_l2")
soap_desc = SOAP(species=["C", "H", "O", "N"], rcut=5, nmax=8, lmax=6, crossover=True)
soap_desc = SOAP(species=["C", "H", "O", "N"], r_cut=5, n_max=8, l_max=6, crossover=True)

# Create descriptors as numpy arrays or sparse arrays
water = samples[0]
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