license: cc-by-nc-4.0
tags:
- Materials
size_categories:
- 10M<n<100M
ELEMENTA Dataset
ELEMENTA is a large-scale, low-prior atomistic dataset labelled with density functional theory (DFT). This first public release contains:
- nearly 39 million frames from the core ELEMENTA dataset;
- the complete ELEMENTA Spin dataset, containing 4.7 million frames.
Chemical-space coverage
The core release covers:
- all unary compositions across the periodic table;
- all binary compositions;
- ternary compositions whose reduced-formula stoichiometric coefficients sum to no more than four.
The release is defined by explicit compositional and structural boundaries rather than random subsampling. It therefore preserves complete and continuous coverage within the released chemical domain, although it is a subset of the full 210-million-frame ELEMENTA corpus.
ELEMENTA Spin complements the core dataset with large-scale magnetic initializations and DFT-resolved magnetic energy landscapes.
Files
| File | Contents |
|---|---|
ELEMENTA_open.extxyz.tar.zst |
Core ELEMENTA public release |
ELEMENTA_spin.extxyz.tar.zst |
Complete ELEMENTA Spin release |
Both archives contain data in extended XYZ (extxyz) format and are compressed
with Zstandard.
To extract an archive:
tar --use-compress-program=unzstd -xf ELEMENTA_open.extxyz.tar.zst
tar --use-compress-program=unzstd -xf ELEMENTA_spin.extxyz.tar.zst
Intended uses
The datasets provide a common benchmark domain for developing and evaluating atomistic foundation models. Example applications include:
- energy and force prediction;
- out-of-composition generalization;
- polymorph recovery and ground-state identification;
- exact local-minima ranking;
- crystal structure generation;
- magnetic-state prediction;
- systematic analysis of model failures across compositions and structural environments.
Citation and License
If you use this dataset, please cite:
ELEMENTA: Toward Unbiased Scaling of Materials Data from First Principles
Please refer to the accompanying release documentation for detailed data fields, DFT protocols, quality-control procedures, licensing terms, and usage instructions.