crystal
Datasets
All datasets matching “crystal”CrystalCoderDatasets
Description of the Dataset
This release integrates the entire data sequence utilized in the CrystalCoder training. It encompasses data sequences from the three pre-training stages, combining information from two prior works: the SlimPajama dataset and StarCoder, totaling approximately 1300 billion tokens. These tokens are distributed across three stages, each with distinct weights.
Stage 1
During this initial stage, half of the SlimPajama data is utilized… See the full description on the dataset page: https://huggingface.co/datasets/IFM/CrystalCoderDatasets.crystallography-open-database
Crystallography Open Database (COD) — Full Snapshot
A complete mirror of the Crystallography Open Database (COD) as a single Parquet file, combining all crystallographic metadata with the raw CIF file content in one queryable dataset.
Snapshot Details
Field
Value
Snapshot date
2026-07-06
Metadata fetched
2026-07-06 18:51 (UTC+2) — 533,486 entries
CIF files downloaded
2026-07-06 18:34–21:58 — 533,862 files
Total rows
533,486 (metadata) — 411… See the full description on the dataset page: https://huggingface.co/datasets/LMucko/crystallography-open-database.tabular-logs-and-datasetsOpen_Molecular_Crystals_2025_OMC25_train
Cite this dataset Gharakhanyan, V., Barroso-Luque, L., Yang, Y., Shuaibi, M., Michel, K., Levine, D. S., Dzamba, M., Fu, X., Gao, M., Liu, X., Ni, H., Noori, K., Wood, B. M., Uyttendaele, M., Boromand, A., Zitnick, C. L., Marom, N., Ulissi, Z. W., and Sriram, A. Open Molecular Crystals 2025 OMC25 train. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Open_Molecular_Crystals_2025_OMC25_train.Crystal-Math-Preview
CrystalMath (Preview)
🏆 AI Mathematical Olympiad – Progress Prize 3: MathCorpus Prize Winner
CrystalMath was selected as the winning submission for the MathCorpus Prize.
A curated dataset of 2,129 competition-level mathematics problems designed for reinforcement learning with verifiable rewards (RLVR) training of frontier reasoning models. CrystalMath is distilled from over 800,000 candidates across 12 public sources through a multi-stage pipeline that enforces high… See the full description on the dataset page: https://huggingface.co/datasets/ycchen/Crystal-Math-Preview.CrystalXRD-Bench
LLM4Mat-Bench: XRD Max-Peak HKL Identification Benchmark
Dataset Description
LLM4Mat-Bench is a multimodal benchmark for evaluating Vision-Language Models (VLMs) on crystallographic reasoning tasks. Given a theoretical X-ray Diffraction (XRD) pattern image and the corresponding crystal structure (CIF), the model must identify the Miller indices (HKL) of the crystallographic planes contributing to the highest-intensity peak.
This benchmark tests the intersection of visual… See the full description on the dataset page: https://huggingface.co/datasets/xiaodu-ali/CrystalXRD-Bench.