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Small canges in ACE example.
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emmanuellujan committed Jun 17, 2024
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Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions examples/ACE-aHfO2/fit-ace-aHfO2.jl
Original file line number Diff line number Diff line change
Expand Up @@ -25,14 +25,14 @@ ds = load_data(ds_path, uparse("eV"), uparse("Å"))

# Split atomistic dataset into training and test
n_train, n_test = 50, 50 # only 50 samples per dataset are used in this example.
conf_train, conf_test = split(ds, n_train, n_test)
conf_train, conf_test = split(ds[1:1000], n_train, n_test)

# ## Create ACE basis, compute descriptors and add them to the dataset.

# Create ACE basis
basis = ACE(species = [:Hf, :O],
body_order = 3,
polynomial_degree = 3,
polynomial_degree = 4,
rcutoff = 5.0,
wL = 1.0,
csp = 1.0,
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