Dataset · Hugging Face

sunweiwei/ai4sci-atomistic-materials-data

Name: ai4sci-atomistic-materials-data
Creator: sunweiwei
License: cc-by-4.0
Keywords: license:cc-by-4.0, region:us, materials, interatomic-potential, dft, benchmark

AI4Sci atomistic-materials v2 Prepared data for the atomistic-materials task of T0-RSI/ai4sci-tasks: develop one universal crystal potential that stays MP-compatible and accurate far from equilibrium. pool/: training pool in ASE-LMDB shards, one directory per source: MPtrj, sAlex, MatPES-PBE, and a 35 % shard sample of the OMat24 training subsets. Every composition and parent ID of an evaluation material is removed. pool/manifest.json lists every file. archives/val.tar… See the full description on the dataset page: https://huggingface.co/datasets/sunweiwei/ai4sci-atomistic-materials-data.

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Author / organization	sunweiwei
License (as declared)	cc-by-4.0
Downloads	535 (as reported by Hugging Face)
Likes	0
Created	2 October 2026
Last updated at source	2 October 2026

materialsinteratomic-potentialdftbenchmark

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