If the model can be used for Molecular Dynamic (LAMMPS or OPENMM) calculation?

FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry

https://opencatalystproject.org/

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Open yang-lin430 opened 1 week ago

yang-lin430 commented 1 week ago

May I know if the pre-trained model can be used for MD calculations?

lbluque commented 6 days ago

Hi @yang-lin430 👋

Right now we do not have an official interface to LAMMPS or openMM. You can try our models for MD using ASE