hitergelei/painn-sli

This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces"

painn-sli

This is the source code for paper Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces

How to use

pip install -U .

• See train.py in scripts for training, and md_run.py for running MD simulations by using ASE.

This work was supported by the Carlsberg Foundation through the Carlsberg Foundation Young Researcher Fellowship (Grant No. CF19-0304).

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