---
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:

```bash
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](https://www.kairosmaterials.com/papers/ELEMENTA.pdf)**

Please refer to the accompanying release documentation for detailed data
fields, DFT protocols, quality-control procedures, licensing terms, and usage
instructions.