Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
arxiv(2024)
摘要
We develop a framework for on-the-fly machine learned force field molecular
dynamics simulations based on the multipole featurization scheme that overcomes
the bottleneck with the number of chemical elements. Considering bulk systems
with up to 6 elements, we demonstrate that the number of density functional
theory calls remains approximately independent of the number of chemical
elements, in contrast to the increase in the smooth overlap of atomic positions
scheme.
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