radial cutoff for the adjacency matrix in egnn #73
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Repulsion in egnn
…ti_scale_molecular_dynamics into egnn_radial_cutoff
rousseab
reviewed
Oct 8, 2024
rousseab
reviewed
Oct 8, 2024
rousseab
reviewed
Oct 8, 2024
rousseab
approved these changes
Oct 8, 2024
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Use the MACE implementation of the adjacency matrix calculation in EGNN. The distance cutoff to determine an edge is based on the original 3D positions, not the uplifted 6D positions.