Accelerated Molecular Simulation Using Deep Potential Workflow with NGC – NVIDIA Technical Blog News and tutorials for developers, data scientists, and IT admins 2025-03-26T22:01:23Z http://www.open-lab.net/blog/feed/ Jingchao Zhang <![CDATA[Accelerated Molecular Simulation Using Deep Potential Workflow with NGC]]> http://www.open-lab.net/blog/?p=39394 2022-08-21T23:52:57Z 2021-11-15T20:28:54Z Molecular simulation communities have faced the accuracy-versus-efficiency dilemma in modeling the potential energy surface and interatomic forces for decades....]]> Molecular simulation communities have faced the accuracy-versus-efficiency dilemma in modeling the potential energy surface and interatomic forces for decades....

Molecular simulation communities have faced the accuracy-versus-efficiency dilemma in modeling the potential energy surface and interatomic forces for decades. Deep Potential, the artificial neural network force field, solves this problem by combining the speed of classical molecular dynamics (MD) simulation with the accuracy of density functional theory (DFT) calculation.1 This is achieved by��

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