LAMDA: Aiding Visual Exploration of Atomic Displacements in Molecular Dynamics Simulations

Rostyslav Hnatyshyn, Danny Perez, Gerik Scheuermann, Ross Maciejewski, Baldwin Nsonga

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This project builds on top of MolSieve. MolSieve is able to help analysts pinpoint regions of molecular dynamics simulations where structural changes to a molecule occur. LAMDA (short for LAMDA Aids Molecular Displacement Analysis) takes this analysis a step further by visualizing how these changes occur in detail.

Instead of viewing a simulation as a sequence of discrete time-steps, LAMDA considers them as a sequence of displacements (transitions) occurring to a molecule. The goal of the visualization and analysis is then shifted to visualizing these displacements.

Bibtex

@ARTICLE{Hnatyshyn2026-lp,
  title    = "{LAMDA}: Aiding visual exploration of atomic displacements in
              molecular dynamics simulations",
  author   = "Hnatyshyn, Rostyslav and Perez, Danny and Scheuermann, Gerik and
              Maciejewski, Ross and Nsonga, Baldwin",
  journal  = "IEEE Trans. Vis. Comput. Graph.",
  volume   = "PP",
  month    =  jan,
  year     =  2026,
  language = "en"
}