{"id":29656539,"url":"https://github.com/zincware/ipsuite","last_synced_at":"2025-07-22T08:35:58.953Z","repository":{"id":148261104,"uuid":"608256065","full_name":"zincware/IPSuite","owner":"zincware","description":"Machine Learned Interatomic Potential Tools","archived":false,"fork":false,"pushed_at":"2025-07-18T08:56:35.000Z","size":4675,"stargazers_count":24,"open_issues_count":80,"forks_count":11,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-07-18T12:40:47.634Z","etag":null,"topics":["machine-learning","molecular-dynamics","physics","zntrack"],"latest_commit_sha":null,"homepage":"https://ipsuite.readthedocs.io","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"epl-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/zincware.png","metadata":{"files":{"readme":"README.md","changelog":"CHANGELOG.md","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}},"created_at":"2023-03-01T16:34:45.000Z","updated_at":"2025-07-18T08:56:36.000Z","dependencies_parsed_at":"2023-10-16T09:06:22.512Z","dependency_job_id":"cd90936a-5a1d-4b84-820d-adda6496f495","html_url":"https://github.com/zincware/IPSuite","commit_stats":null,"previous_names":[],"tags_count":15,"template":false,"template_full_name":null,"purl":"pkg:github/zincware/IPSuite","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zincware%2FIPSuite","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zincware%2FIPSuite/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zincware%2FIPSuite/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zincware%2FIPSuite/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/zincware","download_url":"https://codeload.github.com/zincware/IPSuite/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/zincware%2FIPSuite/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":266456422,"owners_count":23931408,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-07-22T02:00:09.085Z","response_time":66,"last_error":null,"robots_txt_status":null,"robots_txt_updated_at":null,"robots_txt_url":"https://github.com/robots.txt","online":true,"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":["machine-learning","molecular-dynamics","physics","zntrack"],"created_at":"2025-07-22T08:35:52.848Z","updated_at":"2025-07-22T08:35:58.935Z","avatar_url":"https://github.com/zincware.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"![PyTest](https://github.com/zincware/IPSuite/actions/workflows/tests.yaml/badge.svg)\n[![ZnTrack](https://img.shields.io/badge/Powered%20by-ZnTrack-%23007CB0)](https://zntrack.readthedocs.io/en/latest/)\n[![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware)\n[![Documentation Status](https://readthedocs.org/projects/ipsuite/badge/?version=latest)](https://ipsuite.readthedocs.io/en/latest/?badge=latest)\n[![DOI](https://img.shields.io/badge/DOI-10.1021/acs.jpcb.3c07187-red)](https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07187)\n[![PyPI version](https://badge.fury.io/py/ipsuite.svg)](https://badge.fury.io/py/ipsuite)\n[![Discord](https://img.shields.io/discord/1034511611802689557)](https://discord.gg/7ncfwhsnm4)\n\n# IPS - The Inter Atomic Potential Suite\n\n![Logo](https://raw.githubusercontent.com/zincware/IPSuite/main/misc/IPS_logo.png)\n\nIPS provides you with tools to generate Machine Learned Interatomic Potentials.\nYou can find the documentation at https://ipsuite.readthedocs.io\n\nInstall the package to get started or check out an interactive notebook\n[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/zincware/IPSuite/HEAD)\n\n```python\npip install ipsuite\n```\n\nIPSuite relies on third-party ML packages. As these often come with different,\nsometimes incompatible requirements, an `ipsuite` installation is barebones. If\nyou want to run your favorite ML code but are encountered with an import error,\nplease install the package manually. You can look at the `pyproject.toml` to\nfind the packages `ipsuite` is tested against.\n\nExamples can be found at:\n\n- https://dagshub.com/PythonFZ/IPS-Examples/src/intro/main.ipynb\n- https://dagshub.com/PythonFZ/IPS-Examples/src/graph/main.ipynb\n- https://dagshub.com/PythonFZ/IPS-Examples/src/modify_graph/main.ipynb\n\n# Docker Image\n\nWe provide an IPSuite docker image for Linux that includes the `apax`, `mace`\nand `gap` MLPs. You can use IPSuite directly from within the image by calling:\n\n```sh\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite dvc repro\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite python\ndocker run -it -v \"$(pwd):/app\" --gpus all pythonf/ipsuite zntrack list\ndocker run -it -v \"$(pwd):/app\" --gpus all --rm -p 8888:8888 pythonf/ipsuite jupyter lab --ip=0.0.0.0 --port=8888 --allow-root\n```\n\n## Fix Permission Issues\n\nRunning `dvc repro` via the docker container will create files owned by\n`root:root`. If you solely use docker this will not cause any issues. If you\nswitch between docker and a `dvc` version on your host system, you might\nencounter permission errors. You can resolve them, by changing the ownership of\nthe files. You can do this via the host `chown \"$(id -u):$(id -g)\" -R .` or from\ninside the docker container:\n\n```sh\necho $(id -u):$(id -g)\ndocker run -it -v \"$(pwd):/app\" pythonf/ipsuite /bin/bash\naddgroup --gid $GROUP_ID user\nadduser --disabled-password --gecos '' --uid $USER_ID --gid $GROUP_ID user\nchown user:user -R .\n```\n\n# References\n\nIf you use IPSuite in your research and find it helpful please consider citing\nus.\n\n```bibtex\n@article{zillsCollaborationMachineLearnedPotentials2024,\n  title = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}: {{A Modular Framework}} for {{Learning-on-the-Fly}}},\n  shorttitle = {Collaboration on {{Machine-Learned Potentials}} with {{IPSuite}}},\n  author = {Zills, Fabian and Schäfer, Moritz René and Segreto, Nico and Kästner, Johannes and Holm, Christian and Tovey, Samuel},\n  date = {2024-04-03},\n  journaltitle = {The Journal of Physical Chemistry B},\n  shortjournal = {J. Phys. Chem. B},\n  publisher = {American Chemical Society},\n  issn = {1520-6106},\n  doi = {10.1021/acs.jpcb.3c07187},\n}\n\n@misc{zillsZnTrackDataCode2024,\n  title = {{{ZnTrack}} -- {{Data}} as {{Code}}},\n  author = {Zills, Fabian and Sch{\\\"a}fer, Moritz and Tovey, Samuel and K{\\\"a}stner, Johannes and Holm, Christian},\n  year = {2024},\n  eprint={2401.10603},\n  archivePrefix={arXiv},\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzincware%2Fipsuite","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fzincware%2Fipsuite","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fzincware%2Fipsuite/lists"}