Popular repositories Loading

1. uma_geometry_optimizer uma_geometry_optimizer Public

   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 1

2. deepchem deepchem Public

   Forked from deepchem/deepchem

   Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

   Python

3. pyGecko pyGecko Public

   Forked from FelixKatz77/pyGecko

   pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.

   Jupyter Notebook

4. torch-sim torch-sim Public

   Forked from TorchSim/torch-sim

   Torch-native, batchable, atomistic simulations.

   Python