Molecule Input
Accepts: np.array([6, 6, 8, ...]) or just [6, 6, 8, ...] or 6, 6, 8, ...
Accepts numpy-style or plain nested arrays. One [x, y, z] per atom.
GNN Options
2.0
Atoms within this distance are connected by edges.
0.03
0.50
Harmonics Options
0.15
Isosurface threshold. Lower values reveal more of the SH lobes, higher values isolate dominant features.
0.55
0.82