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torchmd / torchmd-net

Training neural network potentials
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Implement element filtering in the Ace datasets #206

Closed raimis closed 11 months ago

raimis commented 1 year ago

Example: load sample containing only H and C

from torchmdnet.datasets import Ace

ds = Ace(".", paths="dataset.h5", atomic_numbers=[1, 6])
raimis commented 11 months ago

@RaulPPelaez at the end, I don't need this.