Update eann.py - Githubissues

deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

GNU Lesser General Public License v3.0

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Update eann.py #170

Closed Jeremydream closed 3 months ago

Jeremydream commented 3 months ago

[Enhancement] Improved EANN Model with Hard Cutoff for Efficient Interaction Handling

Enabled hard cutoff in EANN model, aligning with cutoff rules in XML file.
Allows processing of larger atom pairs, minimizing unnecessary interaction counts.