Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics;
Application to the Hydrated Electron
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics;
Application to the Hydrated Electron
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing framework and a new lightweight implementation with various improvements. Our model achieves accuracy on par with leading machine learning force …