https://github.com/metatensor/metatomic

Atomistic machine learning models you can use everywhere for everything
https://github.com/metatensor/metatomic

Last synced: 4 months ago
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Atomistic machine learning models you can use everywhere for everything

• Host: GitHub
• URL: https://github.com/metatensor/metatomic
• Owner: metatensor
• License: bsd-3-clause
• Created: 2025-01-24T16:08:35.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2025-07-25T10:11:03.000Z (11 months ago)
• Last Synced: 2025-07-25T16:38:06.148Z (11 months ago)
• Language: Python
• Homepage: https://docs.metatensor.org/metatomic/
• Size: 9.41 MB
• Stars: 16
• Watchers: 3
• Forks: 3
• Open Issues: 17
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md
  • Authors: AUTHORS

Awesome Lists containing this project

README

          




    





[![tests status](https://img.shields.io/github/checks-status/metatensor/metatomic/main)](https://github.com/metatensor/metatomic/actions?query=branch%3Amain)

[![documentation](https://img.shields.io/badge/📚_documentation-latest-sucess)](https://docs.metatensor.org/metatomic/)

[![coverage](https://codecov.io/gh/metatensor/metatomic/branch/main/graph/badge.svg)](https://codecov.io/gh/metatensor/metatomic)



``metatomic`` is a library that defines a common interface between atomistic

machine learning models, and atomistic simulation engines. Our main goal is to

define and train models once, and then be able to re-use them across many

different simulation engines (such as LAMMPS, GROMACS, *etc.*). We strive to

achieve this goal without imposing any structure on the model itself, and to

allow any model architecture to be used.

## Documentation

For details, tutorials, and examples, please have a look at our

[documentation](https://docs.metatensor.org/metatomic/).

## Contributors

Thanks goes to all people that make metatomic possible:

[![contributors list](https://contrib.rocks/image?repo=metatensor/metatomic)](https://github.com/metatensor/metatomic/graphs/contributors)

We always welcome new contributors. If you want to help us take a look at our

[contribution guidelines](CONTRIBUTING.rst) and afterwards you may start with an

open issue marked as [good first

issue](https://github.com/metatensor/metatomic/issues?q=is%3Aissue+is%3Aopen+label%3A%22good+first+issue%22).

## Citing metatomic

If you found ``metatomic`` useful, you can cite its pre-print

() as

```

@misc{metatomic,

title = {Metatensor and Metatomic: Foundational Libraries for Interoperable Atomistic

Machine Learning},

shorttitle = {Metatensor and Metatomic},

author = {Bigi, Filippo and Abbott, Joseph W. and Loche, Philip and Mazitov, Arslan

and Tisi, Davide and Langer, Marcel F. and Goscinski, Alexander and Pegolo, Paolo

and Chong, Sanggyu and Goswami, Rohit and Chorna, Sofiia and Kellner, Matthias and

Ceriotti, Michele and Fraux, Guillaume},

year = {2025},

month = aug,

publisher = {arXiv},

doi = {10.48550/arXiv.2508.15704},

}

```