Two-dimensional RMSD projections for reaction path visualization and validation

DOI

<p>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 <em>"Two-dimensional RMSD projections for reaction path visualization and validation"</em> and enables the full reproduction of the reported 2D RMSD landscapes and 1D energy profiles.</p> <p>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.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:hq-w2
Related Identifier https://github.com/HaoZeke/nebviz_repro
Related Identifier https://doi.org/10.48550/arXiv.2512.07329
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:4b-vr
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:xzs27-2ee66
Provenance
Creator Goswami, Rohit
Publisher Materials Cloud
Contributor Goswami, Rohit
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/x-xz; text/markdown
Discipline Materials Science and Engineering