Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields
Abstract
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as good as the underlying interatomic potential. Classical potentials often fail to faithfully capture key quantum effects in molecules and materials. Here we enable the direct construction of flexible molecular...
Paper Details
Title
Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields
Published Date
Feb 26, 2018
Journal
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Notes
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