Correct XPLOR cutoff function, refactoring

MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

GNU General Public License v3.0

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Closed YutackPark closed 6 months ago

YutackPark commented 6 months ago

Changes:

Cutoff function XPLOR bug fixed
Renamed (for consistency) module keys in model_build
self_connection_type key 'MACE' -> 'linear' (same functionality, wrong naming at first)
Deprecated previous SevenNet-0 potential
Update README.MD with explanations of SevenNet calculator and SevenNet-0