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andreasburger/HIP-UMA-OMol25

HIP-UMA-OMol25 UMA-S-1.2 (uma-s-1p2) autograd Hessian predictions on a subset of OMol-1 train geometries, using the omol task. Current snapshot (2026-10-16): 41,911 complete shards, 1334.7 GB, 10,000,000 samples. The planned 10M-sample UMA autograd collection is complete. Shard files are grouped to stay under Hugging Face's 10,000-files-per-directory limit: shards/00/shard_00000.h5 … shards/41/shard_41910.h5 Contents Each HDF5 file contains molecular… See the full description on the dataset page: https://huggingface.co/datasets/andreasburger/HIP-UMA-OMol25.

Author / organizationandreasburger
Downloads665 (as reported by Hugging Face)
Likes0
Created4 August 2026
Last updated at source17 October 2026
atomisticmolecular-dynamicshessianumaomol25
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  • 17 Oct 2026 Description: HIP-UMA-OMol25 UMA-S-1.2 (uma-s-1p2) autograd Hessian predictions on a subset of OMol-1 train geometries, using the omol task. Current snapshot (2026-10-05): 24,418 complete shards, 480.8 GB, 8,818,645 samples. The goal is around 10M sample → HIP-UMA-OMol25 UMA-S-1.2 (uma-s-1p2) autograd Hessian predictions on a subset of OMol-1 train geometries, using the omol task. Current snapshot (2026-10-16): 41,911 complete shards, 1334.7 GB, 10,000,000 samples. The planned 10M-sample UMA

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