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1. gpuma-glorius gpuma-glorius Public

   Forked from GloriusGroup/gpuma

   Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

   Python

2. gpuma gpuma Public

   Forked from niklashoelter/gpuma

   Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

   Python

3. torch-sim torch-sim Public

   Forked from TorchSim/torch-sim

   Torch-native, batchable, atomistic simulations.

   Python