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Hello all. Thanks for maintaining the tools. In the preprint "Scaling the leading accuracy of deep equivariant
models to biomolecular simulations of realistic size", I see the statement:
"We use independent cutoffs for each ordered species pair. This
allows us to restrict, for example, H-C ordered pairs to a
stricter cutoff than C-H ordered pairs."
Is this a specific option available for allegro configs? Is this the default behavior of Allegro models?
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Hello all. Thanks for maintaining the tools. In the preprint "Scaling the leading accuracy of deep equivariant
models to biomolecular simulations of realistic size", I see the statement:
"We use independent cutoffs for each ordered species pair. This
allows us to restrict, for example, H-C ordered pairs to a
stricter cutoff than C-H ordered pairs."
Is this a specific option available for allegro configs? Is this the default behavior of Allegro models?
Thanks!
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