Dataset · Hugging Face

AnonymouScientist/MaterialsSaddles

Name: MaterialsSaddles
Creator: AnonymouScientist
License: cc-by-4.0
Keywords: license:cc-by-4.0, size_categories:100M<n<1B, format:parquet, library:datasets, library:dask, library:polars, library:mlcroissant, region:us, chemistry, materials-science, transition-states, saddle-points, dimer, nudged-elastic-band, neb

MaterialsSaddles A high-throughput library of converged transition states for solid-state and surface chemistry. Hub URL: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles 34,135,597 fully converged transition states computed by massively-parallel saddle searches on top of public materials and catalysis datasets, using the SaddleMill package and Meta's uma-s-1p2 machine-learning interatomic potential. Each entry in a file is a single structure. Three… See the full description on the dataset page: https://huggingface.co/datasets/AnonymouScientist/MaterialsSaddles.

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Author / organization	AnonymouScientist
License (as declared)	cc-by-4.0
Downloads	317 (as reported by Hugging Face)
Likes	0
Created	3 May 2026
Last updated at source	9 May 2026

chemistrymaterials-sciencetransition-statessaddle-pointsdimernudged-elastic-bandnebcatalysisbatteriesaseaselmdbmlipgenerative-modeling

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