This dataset contains all molecular dynamics simulations, input files, trajectories, and analysis scripts supporting the study “Why Seeding Works When Nucleation Barriers Vanish.” The data comprise coarse-grained simulations of zeolite crystallization (AFI’/CHA and SOD/CHA systems), along with comparative simulations of ice nucleation on graphene. It includes seeded and non-seeded configurations across growth- and nucleation-limited regimes, temperature ramp studies, and bulk crystallization analyses. Associated files provide force field parameters, initial configurations, trajectory outputs, thermodynamic logs, and a Jupyter notebook for modeling solid-state coarsening dynamics. The dataset is organized into system-specific directories with detailed READ.me files describing simulation conditions, resampling procedures, and file relationships, enabling full reproducibility of all results reported in the manuscript.

Last modified

• 05/01/2026

Creator

• Martinez, Elí
• Chu-Jon, Carlos
• Turizo-Pinilla, Edgar E.
• Sundararaman, Siddharth
• Sankaranarayanan, Subramanian K. R. S.
• Rimer, Jeffrey D.
• Molinero, Valeria

Subject

• Zeolites
• Crystallization
• Molecular Dynamics

Identifier

• https://doi.org/10.7278/S5d-hgq2-1n48

Keyword

• Molecular Dynamics
• Zeolite
• Crystallization
• Zeolite Seeding
• Simulation Data

Date created

• 2024-11-23 to 2026-04-06

Related url

•  https://github.com/lammps/lammps/tree/stable_3Mar2020

Resource type

• Dataset

Source

• Library of Congress Subject Headings

License

• Public Domain – This data is free of copyright restrictions (e.g. government sponsored data).