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Better defaults. (#319)
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simonbatzner authored Mar 22, 2023
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2 changes: 1 addition & 1 deletion configs/example.yaml
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Expand Up @@ -14,7 +14,7 @@ default_dtype: float32
# network
r_max: 4.0 # cutoff radius in length units, here Angstrom, this is an important hyperparamter to scan
num_layers: 4 # number of interaction blocks, we find 3-5 to work best
l_max: 1 # the maximum irrep order (rotation order) for the network's features, l=1 is a good default, l=2 is more accurate but slower
l_max: 2 # the maximum irrep order (rotation order) for the network's features, l=2 is accurate but slower, l=1 if you want to be faster but less accurte
parity: true # whether to include features with odd mirror parity; often turning parity off gives equally good results but faster networks, so do consider this
num_features: 32 # the multiplicity of the features, 32 is a good default for accurate network, if you want to be more accurate, go larger, if you want to be faster, go lower
nonlinearity_type: gate # may be 'gate' or 'norm', 'gate' is recommended
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