Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is "first …