cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Expose methods that compute energies and forces simultaneously #19

Closed dallasfoster closed 2 years ago

dallasfoster commented 2 years ago

Right now, for EmpiricalPotentials, the energies and forces are computed separately. If a user wanted both energies and forces, then they would need to recompute the neighborlist. It might be helpful to design a method that computes both energies and forces with a single neighborlist call.