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materialscloud:2026.41
Published February 17, 2026 | Version v2
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Two-dimensional RMSD projections for reaction path visualization and validation

Creators

  • 1. ROR icon École Polytechnique Fédérale de Lausanne

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Description

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, a Grignard rearrangement, and a bicyclobutane  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-OMAT machine-learned potential and initial endpoint geometries to the intermediate NEB optimization steps and the final converged reaction path.

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md5:4bc037d33ab7a8be6893e359e55ecfb4
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md5:67ef3887d2c0fda8200c65b77377b8b8
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References

Software (Software collection used to generate the models and data in this record.)
R. Goswami, Github

Preprint (Preprint describing the method and data.)
R. Goswami, "Two-dimensional RMSD projections for reaction path visualization and validation," Dec. 08, 2025, arXiv: arXiv:2512.07329. doi: 10.48550/arXiv.2512.07329., doi: 10.48550/arXiv.2512.07329