Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics

30 Jul 2017Linfeng ZhangJiequn HanHan WangRoberto CarWeinan E

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... (read more)

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