https://github.com/hatemhelal/mess

MESS: Modern Electronic Structure Simulations
https://github.com/hatemhelal/mess

density-functional-theory electronic-structure jax

Last synced: 4 months ago
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MESS: Modern Electronic Structure Simulations

• Host: GitHub
• URL: https://github.com/hatemhelal/mess
• Owner: hatemhelal
• License: mit
• Created: 2024-09-23T10:19:57.000Z (almost 2 years ago)
• Default Branch: main
• Last Pushed: 2025-09-26T13:43:35.000Z (9 months ago)
• Last Synced: 2025-12-17T00:48:28.659Z (7 months ago)
• Topics: density-functional-theory, electronic-structure, jax
• Language: Python
• Homepage: https://hatemhelal.github.io/mess/
• Size: 2.33 MB
• Stars: 43
• Watchers: 3
• Forks: 2
• Open Issues: 24
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE.md

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README

          
# MESS: Modern Electronic Structure Simulations

> [!IMPORTANT]

> :hammer: :skull: :warning: :wrench:\

> This project is a constantly evolving work in progress.\

> Expect bugs and surprising performance cliffs.\

> :hammer: :skull: :warning: :wrench:

[![docs](https://img.shields.io/badge/MESS-docs-blue?logo=bookstack)](https://hatemhelal.github.io/mess)

[![arXiv](https://img.shields.io/badge/arXiv-2406.03121-b31b1b.svg)](https://arxiv.org/abs/2406.03121)

[![unit tests](https://github.com/hatemhelal/mess/actions/workflows/unittest.yaml/badge.svg)](https://github.com/hatemhelal/mess/actions/workflows/unittest.yaml)

[![pre-commit checks](https://github.com/hatemhelal/mess/actions/workflows/pre-commit.yaml/badge.svg)](https://github.com/hatemhelal/mess/actions/workflows/pre-commit.yaml)

## Motivation

MESS is primarily motivated by the need to demystify the underpinnings of electronic

structure simulations. The target audience is the collective molecular machine learning

community. We identify this community as anyone working towards accelerating our

understanding of atomistic processes by combining physical models (e.g. density

functional theory) with methods that learn from data (e.g. deep neural networks).

## Minimal Example

Calculate the ground state energy of a single water molecule using the 6-31g basis set

and the [local density approximation (LDA)](https://en.wikipedia.org/wiki/Local-density_approximation):

```python

from mess import Hamiltonian, basisset, minimise, molecule

mol = molecule("water")

basis = basisset(mol, basis_name="6-31g")

H = Hamiltonian(basis, xc_method="lda")

E, C, sol = minimise(H)

E

```

## License

The reader is encouraged to fork, edit, remix, and use the contents however they find

most useful. All content is covered by the permissve [MIT License](./LICENSE.md) to

encourage this. Our aim is to encourage a truly interdisciplinary approach to accelerate

our understanding of molecular scale processes.

## Installing

We recommend installing directly from the main branch from github and sharing any

feedback as [issues](https://github.com/hatemhelal/mess/issues).

```

pip install git+https://github.com/hatemhelal/mess.git

```

Requires Python 3.11+ and we recommend [installing JAX](https://jax.readthedocs.io/en/latest/installation.html) for your target system (e.g. CPU, GPU, etc).

## Citation

If you found this library to be useful in academic work, then please cite our

[arXiv paper](https://arxiv.org/abs/2406.03121)

```

@misc{helal2024mess,

      title={MESS: Modern Electronic Structure Simulations},

      author={Hatem Helal and Andrew Fitzgibbon},

      year={2024},

      eprint={2406.03121},

      archivePrefix={arXiv},

      primaryClass={cs.LG}

}

```