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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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ASENeighborList in cuda #571

Closed heyfavour closed 1 year ago

heyfavour commented 1 year ago

new neighbor is too slow in cpu，can do ASENeighborList in cuda?

jnsLs commented 1 year ago

Dear @heyfavour,

At the moment, we do not provide neighbor lists that work on cuda.

However, you could use the MatScipyNeighborList, which is significantly faster than ASENeighborList. Furthermore depending on your task (e.g. MD or relaxations, not suitable for training) you can additionally use the SkinNeighborList.

Best, Jonas