{"id":13698979,"url":"https://github.com/apax-hub/apax","last_synced_at":"2026-02-23T12:32:45.025Z","repository":{"id":203523568,"uuid":"567723645","full_name":"apax-hub/apax","owner":"apax-hub","description":"A flexible and performant framework for training machine learning potentials.","archived":false,"fork":false,"pushed_at":"2026-02-18T22:47:38.000Z","size":7298,"stargazers_count":32,"open_issues_count":27,"forks_count":6,"subscribers_count":3,"default_branch":"main","last_synced_at":"2026-02-19T04:22:24.302Z","etag":null,"topics":["computational-chemistry","force-fields","interatomic-potentials","jax","machine-learning","materials-science","molecular-dynamics","quantum-chemistry"],"latest_commit_sha":null,"homepage":"https://apax.readthedocs.io","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/apax-hub.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","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":"2022-11-18T12:31:19.000Z","updated_at":"2026-02-18T22:47:04.000Z","dependencies_parsed_at":"2024-02-26T11:31:05.115Z","dependency_job_id":"61641f5e-346d-4e80-838f-4ef0cf821e3a","html_url":"https://github.com/apax-hub/apax","commit_stats":null,"previous_names":["apax-hub/apax"],"tags_count":18,"template":false,"template_full_name":null,"purl":"pkg:github/apax-hub/apax","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/apax-hub%2Fapax","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/apax-hub%2Fapax/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/apax-hub%2Fapax/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/apax-hub%2Fapax/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/apax-hub","download_url":"https://codeload.github.com/apax-hub/apax/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/apax-hub%2Fapax/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29742748,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-23T07:44:07.782Z","status":"ssl_error","status_checked_at":"2026-02-23T07:44:07.432Z","response_time":90,"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":["computational-chemistry","force-fields","interatomic-potentials","jax","machine-learning","materials-science","molecular-dynamics","quantum-chemistry"],"created_at":"2024-08-02T19:00:55.563Z","updated_at":"2026-02-23T12:32:45.000Z","avatar_url":"https://github.com/apax-hub.png","language":"Python","funding_links":[],"categories":["Interatomic Potentials (ML-IAP)"],"sub_categories":[],"readme":"# `apax`: Atomistic learned Potentials in JAX!\n[![Read the Docs](https://readthedocs.org/projects/apax/badge/)](https://apax.readthedocs.io/en/latest/)\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10040710.svg)](https://doi.org/10.5281/zenodo.10040710)\n[![DOI](https://img.shields.io/badge/paper-10.1021/acs.jcim.5c01221-red)](https://doi.org/10.1021/acs.jcim.5c01221)\n[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)\n[![Discord](https://img.shields.io/discord/1034511611802689557)](https://discord.gg/7ncfwhsnm4)\n\n`apax`[^1][^2] is a high-performance, extendable package for training of and inference with atomistic neural networks.\nIt implements the Gaussian Moment Neural Network model [^3][^4].\nIt is based on [JAX](https://jax.readthedocs.io/en/latest/) and uses [JaxMD](https://github.com/jax-md/jax-md) as a molecular dynamics engine.\n\n\n## Installation\n\nApax is available on PyPI with a CPU version of JAX.\n\n```bash\npip install apax\n```\n\nIf you want to enable GPU support (only on Linux), please run\n```bash\npip install \"apax[cuda]\"\n```\n\nFor more detailed instructions, please refer to the [documentation](https://apax.readthedocs.io/en/latest/).\n\n## Usage\n\n### Your first apax Model\n\nIn order to train a model, you need to run\n\n```bash\napax train config.yaml\n```\n\nWe offer some input file templates to get new users started as quickly as possible.\nSimply run the following commands and add the appropriate entries in the marked fields\n\n```bash\napax template train # use --full for a template with all input options\n```\n\nPlease refer to the [documentation](https://apax.readthedocs.io/en/latest/) for a detailed explanation of all parameters.\nThe documentation can convenienty be accessed by running `apax docs`.\n\n## Molecular Dynamics\n\nThere are two ways in which `apax` models can be used for molecular dynamics out of the box.\nHigh performance NVT simulations using JaxMD can be started with the CLI by running\n\n```bash\napax md config.yaml md_config.yaml\n```\n\nA template command for MD input files is provided as well.\n\nThe second way is to use the ASE calculator provided in `apax.md`.\n\n\n## Input File Auto-Completion\n\nuse the following command to generate JSON schemata for training and MD configuration files:\n\n```bash\napax schema\n```\n\nIf you are using VSCode, you can utilize them to lint and autocomplete your input files.\nThe command creates the 2 schemata and adds them to the projects `.vscode/settings.json`\n\n\n## Authors\n- Moritz René Schäfer\n- Nico Segreto\n\nUnder the supervion of Johannes Kästner\n\n\n## Contributing\n\nWe are happy to receive your issues and pull requests!\n\nDo not hesitate to contact any of the authors above if you have any further questions.\n\n\n## Acknowledgements\n\nThe creation of Apax was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) in the framework of the priority program SPP 2363, “Utilization and Development of Machine Learning for Molecular Applications - Molecular Machine Learning” Project No. 497249646 and the Ministry of Science, Research and the Arts Baden-Württemberg in the Artificial Intelligence Software Academy (AISA).\nFurther funding though the DFG under Germany's Excellence Strategy - EXC 2075 - 390740016 and the Stuttgart Center for Simulation Science (SimTech) was provided.\n\n## References\n[^1]: Moritz René Schäfer, Nico Segreto, Fabian Zills, Christian Holm, Johannes Kästner, [Apax: A Flexible and Performant Framework For The Development of Machine-Learned Interatomic Potentials](https://doi.org/10.1021/acs.jcim.5c01221), J. Chem. Inf. Model. **65**, 8066-8078 (2025)\n[^2]: 10.5281/zenodo.10040711\n[^3]: V. Zaverkin and J. Kästner, [“Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials,”](https://doi.org/10.1021/acs.jctc.0c00347) J. Chem. Theory Comput. **16**, 5410–5421 (2020).\n[^4]: V. Zaverkin, D. Holzmüller, I. Steinwart,  and J. Kästner, [“Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments,”](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00527) J. Chem. Theory Comput. **17**, 6658–6670 (2021).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fapax-hub%2Fapax","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fapax-hub%2Fapax","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fapax-hub%2Fapax/lists"}