Supported NNP architectures - Githubissues

openmm / openmm-ml

High level API for using machine learning models in OpenMM simulations

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Supported NNP architectures #17

Open raimis opened 2 years ago

raimis commented 2 years ago

An initial goal is to support the NNP architectures provided by these projects:

[ ] TorchANI (https://github.com/aiqm/torchani/)
- [x] Available on conda-forge (https://anaconda.org/conda-forge/torchani)
[ ] SchNetPack (https://github.com/atomistic-machine-learning/schnetpack/)
- [x] Available on conda-forge (https://anaconda.org/conda-forge/schnetpack)
[ ] TorchMD-Net (https://github.com/torchmd/torchmd-net)
- [ ] Available on conda-forge