datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
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.CircumSpectCRYSTAL
CRYSTAL: Clear Reasoning via Yielded Steps, Traceability and Logic
CRYSTAL is a diagnostic benchmark for evaluating multimodal reasoning step by step,
not just by the final answer. Each instance pairs an image and a question with an ordered
sequence of natural-language reference reasoning steps capturing the intermediate
inferences needed to reach the answer, enabling step-level metrics (Match F1 and
Ordered Match F1) alongside answer accuracy.
References are produced by a… See the full description on the dataset page: https://huggingface.co/datasets/waybarrios/CRYSTAL.chat-compilation-benchmark-5x-Llama-3.2-Instruct-Shuffledmaterials-crystal-system-classification
Materials Science Crystal System Classification Dataset
Dataset for classifying crystal system (7 classes) from chemical formula.
Citation
@article{venugopal2026probing,
title={Probing Materials Intelligence in LLMs: From Latent Embeddings to Reliable Predictions},
author={Venugopal, Vineeth and Mahjoubi, Soroush and Olivetti, Elsa},
journal={arXiv preprint arXiv:2603.01834},
year={2026}
}
reddit_dataset_192
Bittensor Subnet 13 Reddit Dataset
Miner Data Compliance Agreement
In uploading this dataset, I am agreeing to the Macrocosmos Miner Data Compliance Policy.
Dataset Summary
This dataset is part of the Bittensor Subnet 13 decentralized network, containing preprocessed Reddit data. The data is continuously updated by network miners, providing a real-time stream of Reddit content for various analytical and machine learning tasks.
For more… See the full description on the dataset page: https://huggingface.co/datasets/Crystal1101/reddit_dataset_192.Code-feedback-sharegpt-renamedcrystalite-datasets
Crystalite Datasets
Training and evaluation data for crystal structure generation.
Datasets
alex_mp20 — Alexandria MP20 subset (nmax=20)
mpts_52 — MP structures up to 52 atoms (nmax=52)
mp20 — MP20 split CSVs (note: can also be auto-downloaded from chaitjo/MP20_ADiT)
Usage
Point --data_root and --dataset_name at the relevant directory after downloading.
Checkpoint
We have included a DNG checkpoint from our best performing… See the full description on the dataset page: https://huggingface.co/datasets/joshrosie/crystalite-datasets.WyFormer-Symmetric-Crystals
WyFormer generated datasets
The first folder in the dataset which was used for training WyFormer, using only train and validation parts. Then the folder structure corresponds to transformations of the data.
mp_20/WyckoffTransformer 10k formally valid Wyckoff representations generated by WyFormer trained on MP-20 dataset.
DiffCSP++10k 9999 structures obtained with DifCSP++; it failed for one Wyckoff representation, we consider this structure unstable. Can be considered as the… See the full description on the dataset page: https://huggingface.co/datasets/cgeorgiaw/WyFormer-Symmetric-Crystals.GameBoy-pokemon_crystalmicrostructures-crystallization-chemical-reactions-sample
Chemical Microscopy Sample Dataset for Evaluation — by Mendeln J
Author: Giorgi JaparidzeVersion: 1.0License: Custom, non-redistributable, evaluation-only sample
🧪 Overview
This repository contains a small, representative sample of a larger 10-year archive of high-resolution chemical microscopy experiments.This sample represents only a very small portion of the full archive.
The complete dataset contains several thousand high-resolution RAW microscopy images and… See the full description on the dataset page: https://huggingface.co/datasets/Mendeln-J/microstructures-crystallization-chemical-reactions-sample.Crystallography-Open-Database-XRD-Patterns
Crystallography Open Database — Synthetic XRD Patterns
436,196 synthetic powder X-ray diffraction (XRD) patterns generated from every CIF file in the Crystallography Open Database (COD).
What's in the dataset
Each pattern is a simulated powder diffractogram computed from a published crystal structure. The dataset covers the full chemical and structural diversity of COD: metals, minerals, organics, MOFs, and everything in between. No measured (experimental) patterns are… See the full description on the dataset page: https://huggingface.co/datasets/ohlstrom/Crystallography-Open-Database-XRD-Patterns.crystal_mathematicsMoD-150k
Introduction
I'm excited to share the MoD 150k subset, a selection from the broader Mixture of Data project I've been working on. This subset is crafted for those looking to fine-tune AI models for both Mixture of Experts (MoE) architectures and standard architectures, with a keen eye on accessibility for those with limited computational resources.
My Experimentation
After diving deep into MoEs and conducting various experiments, I've found this 150k subset not only… See the full description on the dataset page: https://huggingface.co/datasets/Crystalcareai/MoD-150k.Open_Molecular_Crystals_2025_OMC25_validation
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 validation. 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… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Open_Molecular_Crystals_2025_OMC25_validation.CrystalX-dataset
CrystalX Dataset
This repository provides the preprocessed CrystalX dataset for training and dataset-level evaluation.
Files
equiv_pt.zip: compressed archive containing the equiv_pt/ folder
splits/sorted_by_journal_year.txt: publication-year metadata used for splitting
LICENSE
The year metadata covers 1994-2024.
Data Format
After extracting equiv_pt.zip, each equiv_*.pt file is a Python dictionary saved with torch.save.
The input z and pos describe the coarse… See the full description on the dataset page: https://huggingface.co/datasets/Kaipengm2/CrystalX-dataset.MoD
Please note this is a dataset that accompanies the model; https://huggingface.co/Crystalcareai/Qwen1.5-8x7b. The readme is the same for both, with more detail below
Hey, I'm Lucas
I'm excited to share an early release of a project that has kept me busy for the last couple of weeks. Mixtral's release propelled me into a deep dive into MoEs.
With the release of Qwen1.5, I was curious to see how it would compare to Mixtral.
Coming from a background as an acting teacher and… See the full description on the dataset page: https://huggingface.co/datasets/Crystalcareai/MoD.ai-auto-train-datasets-cuda-5d-quantum-mindmap-simulations-generator-zkevms-immutablexfinance-image-depth-v2
Finance Image Depth Data Notes
Dataset summary
This data card accompanies a lightweight Finance loader for Image Depth metadata. It is meant for pipeline inspection, source adaptation, and reproducible split preparation.
Included material
preprocess.py — loading, cleaning, and split preparation code.
dataset_infos.json — schema and split metadata.
metadata_sample.jsonl — small, human-readable records for checking the schema.
README.md — data card… See the full description on the dataset page: https://huggingface.co/datasets/crystaljones10/finance-image-depth-v2.crystalite-datasets
Crystalite Datasets
Training and evaluation data for crystal structure generation.
Datasets
alex_mp20 — Alexandria MP20 subset (nmax=20)
mpts_52 — MP structures up to 52 atoms (nmax=52)
mp20 — MP20 split CSVs (note: can also be auto-downloaded from chaitjo/MP20_ADiT)
Usage
Point --data_root and --dataset_name at the relevant directory after downloading.
Checkpoint
We have included a DNG checkpoint from our best performing configuration at best.pt.
deepmath-7plus-crystal-originalmaterials-crystal-system-classification
Materials Science Crystal System Classification Dataset
Dataset for classifying crystal system (7 classes) from chemical formula.
Citation
@inproceedings{anonymous2026learn,
title={How Large Language Models Learn Materials Science},
author={Anonymous},
booktitle={Under review},
year={2026}
}
Author and affiliation information is withheld during double-blind review.
CodeFeedback-Alpacaorca-coheremusic-collection74
Music Pointcloud Text Data Notes
Dataset summary
A documented Music data-preparation workflow for Pointcloud Text records. The bundled rows demonstrate the schema and validation path rather than pretending to be a full training corpus.
Included material
load_data.py — loading, cleaning, and split preparation code.
dataset_infos.json — schema and split metadata.
metadata_sample.jsonl — small, human-readable records for checking the schema.
README.md… See the full description on the dataset page: https://huggingface.co/datasets/Crystalliu66/music-collection74.