{"id":34103760,"url":"https://github.com/hatemhelal/mess","last_synced_at":"2026-03-11T10:33:06.539Z","repository":{"id":257800250,"uuid":"861672725","full_name":"hatemhelal/mess","owner":"hatemhelal","description":"MESS: Modern Electronic Structure Simulations","archived":false,"fork":false,"pushed_at":"2025-09-26T13:43:35.000Z","size":2446,"stargazers_count":43,"open_issues_count":24,"forks_count":2,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-12-17T00:48:28.659Z","etag":null,"topics":["density-functional-theory","electronic-structure","jax"],"latest_commit_sha":null,"homepage":"https://hatemhelal.github.io/mess/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/hatemhelal.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE.md","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2024-09-23T10:19:57.000Z","updated_at":"2025-11-21T14:21:44.000Z","dependencies_parsed_at":null,"dependency_job_id":"fdb789a7-3d7c-4f74-8693-c888fbe8dc05","html_url":"https://github.com/hatemhelal/mess","commit_stats":null,"previous_names":["valence-labs/mess","hatemhelal/mess"],"tags_count":3,"template":false,"template_full_name":null,"purl":"pkg:github/hatemhelal/mess","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hatemhelal%2Fmess","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hatemhelal%2Fmess/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hatemhelal%2Fmess/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hatemhelal%2Fmess/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/hatemhelal","download_url":"https://codeload.github.com/hatemhelal/mess/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/hatemhelal%2Fmess/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":30378108,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-03-11T06:09:32.197Z","status":"ssl_error","status_checked_at":"2026-03-11T06:09:17.086Z","response_time":84,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["density-functional-theory","electronic-structure","jax"],"created_at":"2025-12-14T17:50:38.523Z","updated_at":"2026-03-11T10:33:06.510Z","avatar_url":"https://github.com/hatemhelal.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# MESS: Modern Electronic Structure Simulations\n\n\u003e [!IMPORTANT]\n\u003e :hammer: :skull: :warning: :wrench:\\\n\u003e This project is a constantly evolving work in progress.\\\n\u003e Expect bugs and surprising performance cliffs.\\\n\u003e :hammer: :skull: :warning: :wrench:\n\n[![docs](https://img.shields.io/badge/MESS-docs-blue?logo=bookstack)](https://hatemhelal.github.io/mess)\n[![arXiv](https://img.shields.io/badge/arXiv-2406.03121-b31b1b.svg)](https://arxiv.org/abs/2406.03121)\n[![unit tests](https://github.com/hatemhelal/mess/actions/workflows/unittest.yaml/badge.svg)](https://github.com/hatemhelal/mess/actions/workflows/unittest.yaml)\n[![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)\n\n## Motivation\n\nMESS is primarily motivated by the need to demystify the underpinnings of electronic\nstructure simulations. The target audience is the collective molecular machine learning\ncommunity. We identify this community as anyone working towards accelerating our\nunderstanding of atomistic processes by combining physical models (e.g. density\nfunctional theory) with methods that learn from data (e.g. deep neural networks).\n\n## Minimal Example\n\nCalculate the ground state energy of a single water molecule using the 6-31g basis set\nand the [local density approximation (LDA)](https://en.wikipedia.org/wiki/Local-density_approximation):\n```python\nfrom mess import Hamiltonian, basisset, minimise, molecule\n\nmol = molecule(\"water\")\nbasis = basisset(mol, basis_name=\"6-31g\")\nH = Hamiltonian(basis, xc_method=\"lda\")\nE, C, sol = minimise(H)\nE\n```\n\n## License\n\nThe reader is encouraged to fork, edit, remix, and use the contents however they find\nmost useful. All content is covered by the permissve [MIT License](./LICENSE.md) to\nencourage this. Our aim is to encourage a truly interdisciplinary approach to accelerate\nour understanding of molecular scale processes.\n\n## Installing\n\nWe recommend installing directly from the main branch from github and sharing any\nfeedback as [issues](https://github.com/hatemhelal/mess/issues).\n\n```\npip install git+https://github.com/hatemhelal/mess.git\n```\n\nRequires 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).\n\n\n## Citation\nIf you found this library to be useful in academic work, then please cite our\n[arXiv paper](https://arxiv.org/abs/2406.03121)\n```\n@misc{helal2024mess,\n      title={MESS: Modern Electronic Structure Simulations},\n      author={Hatem Helal and Andrew Fitzgibbon},\n      year={2024},\n      eprint={2406.03121},\n      archivePrefix={arXiv},\n      primaryClass={cs.LG}\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhatemhelal%2Fmess","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fhatemhelal%2Fmess","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fhatemhelal%2Fmess/lists"}