Two-dimensional RMSD projections for reaction path visualization and validation
收藏DataCite Commons2026-03-12 更新2026-05-04 收录
下载链接：
https://archive.materialscloud.org/doi/10.24435/materialscloud:hq-w2
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资源简介：
This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O cycloaddition reaction. This dataset supports the accompanying manuscript "Two-dimensional RMSD projections for reaction path visualization and validation" and enables the full reproduction of the reported 2D RMSD landscapes and 1D energy profiles.
The provided data encompasses the entire computational workflow: from the pre-trained PET-MAD machine-learned potential and initial endpoint geometries to the intermediate NEB optimization steps and the final converged reaction path.
提供机构：
Materials Cloud
创建时间：
2025-12-10
