language:
- en
license: cc-by-4.0
pretty_name: CrysMTM v2
dataset_info:
- config_name: augmented
features:
- name: structure_id
dtype: string
- name: sample_id
dtype: string
- name: phase
dtype: string
- name: temperature
dtype: int32
- name: split
dtype: string
- name: species
list: string
- name: atomic_numbers
list: int32
- name: positions
list:
list: float64
length: 3
- name: xyz
dtype: string
- name: text
dtype: string
- name: text_kind
dtype: string
- name: image
dtype: image
- name: targets
struct:
- name: HOMO
dtype: float64
- name: LUMO
dtype: float64
- name: Eg
dtype: float64
- name: Ef
dtype: float64
- name: Et
dtype: float64
- name: Eta
dtype: float64
- name: disp
dtype: float64
- name: vol
dtype: float64
- name: bond
dtype: float64
- name: units
struct:
- name: HOMO
dtype: string
- name: LUMO
dtype: string
- name: Eg
dtype: string
- name: Ef
dtype: string
- name: Et
dtype: string
- name: Eta
dtype: string
- name: disp
dtype: string
- name: vol
dtype: string
- name: bond
dtype: string
- name: positions
dtype: string
- name: rotation_matrix
list:
list: float64
length: 3
length: 3
- name: rotation_center
list: float64
length: 3
- name: paper_rotations
list:
list:
list: float64
length: 3
length: 3
- name: source_archive_sha256
dtype: string
- name: source_xyz_path
dtype: string
- name: source_xyz_sha256
dtype: string
- name: source_image_sha256
dtype: string
- name: source_text_sha256
dtype: string
- name: recipe
dtype: string
splits:
- name: train
num_bytes: 41716226
num_examples: 1416
- name: validation
num_bytes: 10427359
num_examples: 354
- name: test_id
num_bytes: 40651320
num_examples: 1380
- name: test_ood
num_bytes: 194093960
num_examples: 6588
download_size: 223385489
dataset_size: 286888865
- config_name: core
features:
- name: structure_id
dtype: string
- name: sample_id
dtype: string
- name: phase
dtype: string
- name: temperature
dtype: int32
- name: split
dtype: string
- name: species
list: string
- name: atomic_numbers
list: int32
- name: positions
list:
list: float64
length: 3
- name: xyz
dtype: string
- name: text
dtype: string
- name: text_kind
dtype: string
- name: image
dtype: image
- name: targets
struct:
- name: HOMO
dtype: float64
- name: LUMO
dtype: float64
- name: Eg
dtype: float64
- name: Ef
dtype: float64
- name: Et
dtype: float64
- name: Eta
dtype: float64
- name: disp
dtype: float64
- name: vol
dtype: float64
- name: bond
dtype: float64
- name: units
struct:
- name: HOMO
dtype: string
- name: LUMO
dtype: string
- name: Eg
dtype: string
- name: Ef
dtype: string
- name: Et
dtype: string
- name: Eta
dtype: string
- name: disp
dtype: string
- name: vol
dtype: string
- name: bond
dtype: string
- name: positions
dtype: string
- name: rotation_matrix
list:
list: float64
length: 3
length: 3
- name: rotation_center
list: float64
length: 3
- name: paper_rotations
list:
list:
list: float64
length: 3
length: 3
- name: source_archive_sha256
dtype: string
- name: source_xyz_path
dtype: string
- name: source_xyz_sha256
dtype: string
- name: source_image_sha256
dtype: string
- name: source_text_sha256
dtype: string
- name: recipe
dtype: string
splits:
- name: train
num_bytes: 807310
num_examples: 24
- name: validation
num_bytes: 201861
num_examples: 6
- name: test_id
num_bytes: 540273
num_examples: 15
- name: test_ood
num_bytes: 1003261
num_examples: 18
download_size: 2299058
dataset_size: 2552705
configs:
- config_name: augmented
data_files:
- split: train
path: augmented/train-*
- split: validation
path: augmented/validation-*
- split: test_id
path: augmented/test_id-*
- split: test_ood
path: augmented/test_ood-*
- config_name: core
data_files:
- split: train
path: core/train-*
- split: validation
path: core/validation-*
- split: test_id
path: core/test_id-*
- split: test_ood
path: core/test_ood-*
default: true
tags:
- chemistry
- materials-science
- crystalline-materials
- multimodal
CrysMTM v2
A TiO₂ dataset with 63 original structures and 9,738 archived views, exposed as standard Hugging Face datasets with corrected, disjoint parent-level splits.
from datasets import load_dataset
ds = load_dataset("kurbanintelligencelab/CrysMTM", "core", revision="v2.0.2")
print(ds["train"][0]["targets"])
Install datasets[vision] for decoded images. Select augmented for all archived views. Both configurations use the same temperature-v2 protocol. Supported splits are train, validation, test_id, and test_ood; streaming is supported.
| Configuration | Train | Validation | ID test | OOD test | Total |
|---|---|---|---|---|---|
| core | 24 | 6 | 15 | 18 | 63 |
| augmented | 1416 | 354 | 1380 | 6588 | 9738 |
Contents
Each record contains IDs, phase, temperature (K), species, atomic numbers, positions (angstrom), XYZ text, an embedded image, text, nine named targets with source units, source hashes, a rotation matrix and its center. core also contains paper_rotations, the recovered matrices for replaying every archived orientation. Each parent's rotated views share its physical labels.
Electronic targets HOMO, LUMO, Eg, Ef, Et and Eta are in eV as labeled by the source. disp and bond are in Å, and vol in ų. Structures use Cartesian XYZ coordinates. text_kind=legacy-descriptors-unrevalidated identifies original archive descriptions. Source descriptor definitions are documented in the paper; v2 validation covers data integrity and rotations. Select task inputs separately from labels and fit normalization on training parents. Targets are returned in their source units.
Splits
- Train: 150, 200, 300, 400, 500, 600, 700, 850 K.
- Validation: 350, 550 K.
- ID test: 250, 450, 650, 750, 800 K.
- OOD test: 0, 50, 100, 900, 950, 1000 K.
Every temperature assignment applies to all three phases. Every view remains with its parent. The original repository's training and OOD lists overlapped at 0, 50 and 100 K; the README's 13,032 total counted overlapping memberships. This release contains 9,738 distinct view IDs. Report benchmark results with their protocol version. This release provides the temperature-v2 data and split definitions.
Custom generation
The CrysMTM toolkit supports arbitrary rotation counts per parent, seeds, explicit Euler angles or matrices, optional rendering, export and a paper orientation preset. The preset replays the recovered archive matrices around the origin, including identity, to coordinate precision. Generated images and text use the v2 renderer and geometric template. Use augmented for the original archived XYZ files, images and descriptions. Install the versioned wheel with pip, or download the source distribution. The toolkit source is available in the GitHub repository.
pip install "https://huggingface.co/datasets/kurbanintelligencelab/CrysMTM/resolve/v2.0.2/toolkit/crysmtm-2.0.2-py3-none-any.whl"
crysmtm fetch --output ./data
crysmtm generate ./data --rotations-per-structure 1000 --seed 42 --output ./generated
Generation defaults to XYZ/coordinates and geometric text. Install the optional rendering extra from the wheel to generate images. See the source README for rendering, explicit angles/matrices, phase/temperature filters and the paper preset.
Provenance and license
Converted from Figshare v1, archive MD5 74315f19453b7e2f0f76855046707e81. SHA-256 and the full validation summary are in audit.json. The data retains CC BY 4.0 and attribution to Can Polat, Erchin Serpedin, Mustafa Kurban and Hasan Kurban. The original repository snapshot is 3aa724da3c7ac64bbbe79dcf6dfbfc275fad5507. Cite the paper and pin the dataset revision used in an experiment.
Citation
@article{polat2025crysmtm,
title={CrysMTM: a multiphase, temperature-resolved, multimodal dataset for crystalline materials},
author={Polat, Can and Serpedin, Erchin and Kurban, Mustafa and Kurban, Hasan},
journal={Machine Learning: Science and Technology},
volume={6},
number={3},
pages={030603},
year={2025},
publisher={IOP Publishing}
}