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)

PDF Abstract

Results from the Paper

  Submit results from this paper to get state-of-the-art GitHub badges and help the community compare results to other papers.

Methods used in the Paper

🤖 No Methods Found Help the community by adding them if they're not listed; e.g. Deep Residual Learning for Image Recognition uses ResNet