{"id":14382526,"url":"https://github.com/dralgroup/mlatom","last_synced_at":"2025-08-23T15:31:36.732Z","repository":{"id":188718964,"uuid":"679282270","full_name":"dralgroup/mlatom","owner":"dralgroup","description":"AI-enhanced computational chemistry","archived":false,"fork":false,"pushed_at":"2024-08-22T04:20:35.000Z","size":99615,"stargazers_count":37,"open_issues_count":0,"forks_count":6,"subscribers_count":2,"default_branch":"main","last_synced_at":"2024-08-22T13:06:28.715Z","etag":null,"topics":["artificial-intelligence","computational-chemistry","deep-learning","kernel-method","kernel-ridge-regression","machine-learning","machine-learning-potential","neural-network","quantum-chemistry","quantum-chemistry-programs","quantum-mechanics"],"latest_commit_sha":null,"homepage":"http://mlatom.com","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"other","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/dralgroup.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}},"created_at":"2023-08-16T13:47:48.000Z","updated_at":"2024-08-22T11:34:40.000Z","dependencies_parsed_at":"2024-07-24T06:29:09.255Z","dependency_job_id":null,"html_url":"https://github.com/dralgroup/mlatom","commit_stats":null,"previous_names":["dralgroup/mlatom"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dralgroup%2Fmlatom","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dralgroup%2Fmlatom/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dralgroup%2Fmlatom/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/dralgroup%2Fmlatom/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/dralgroup","download_url":"https://codeload.github.com/dralgroup/mlatom/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":217376278,"owners_count":16167522,"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","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":["artificial-intelligence","computational-chemistry","deep-learning","kernel-method","kernel-ridge-regression","machine-learning","machine-learning-potential","neural-network","quantum-chemistry","quantum-chemistry-programs","quantum-mechanics"],"created_at":"2024-08-28T17:00:32.135Z","updated_at":"2024-08-28T17:01:42.431Z","avatar_url":"https://github.com/dralgroup.png","language":"Python","readme":"# Updates\n\n- [MLatom 3.10.0](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-10-0) (21.08.2024) - active learning for surface hopping MD, multi-state ANI for excited states, gapMD for efficient exploration of the conical intersection regions, quality of life improvements such as viewing molecules, databases, and trajectories in Jupyter, easier load of molecules.\n- MLatom 3.9.0 (23.07.2024) - [periodic boundary conditions](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-9-0)\n- MLatom 3.8.0 (17.07.2024) - [directly learning dynamics](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-8-0)\n- MLatom 3.7.0-3.7.1 (03-04.07.2024) - [active learning \u0026 batch parallelization of MD](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-7-0-3-7-1)\n- MLatom 3.6.0 (15.05.2024) - [+ new universal ML models (ANI-1xnr, AIMnet2, DM21)](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-6-0)\n- MLatom 3.5.0 (08.05.2024) - [quasi-classical trajectory/molecular dynamics](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-5-0)\n- MLatom 3.4.0 (29.04.2024) - [usability improvements with focus on geometry optimizations](https://xacs.xmu.edu.cn/docs/mlatom/releases.html#mlatom-3-4-0)\n- MLatom 3.3.0 (03.04.2024) - [surface-hopping dynamics](https://mlatom.com/docs/releases.html#mlatom-3-3-0)\n- MLatom 3.2.0 (19.03.2024) - [diffusion Monte Carlo and energy-weighted training](http://mlatom.com/docs/releases.html#mlatom-3-2-0)\n- MLatom 3.1.0 (12.29.2023) - [MACE interface](http://mlatom.com/releases/#Version_31)\n- MLatom 3.0.0 (12.09.2023)\n\n# MLatom\n\nMLatom is a package for atomistic simulations with machine learning.\nSee official website [MLatom.com](http://mlatom.com) for more information, manuals and tutorials.\n\nIt is an open-source software under the MIT license (modified to request proper citations).\nMLatom is a part of [XACS](http://XACScloud.com/) (Xiamen Atomistic Computing Suite) since 2022 and you can use MLatom @ XACS cloud computing service for using the package online via web browser.\n\nThe MLatom can be also conveniently installed via pip:\n\n`python3 -m pip install -U MLatom`\n\nDependences may need to be also installed as described on the official website.\n\n\u003cp align=\"center\"\u003e\u003cimg src=\"http://mlatom.com/docs/_images/image1.png\"/\u003e\u003c/p\u003e\n\n## Contributions and derivatives\n\nWe highly welcome the contributions to the MLatom project. You may also create your own private derivatives of the project by following the license requirements.\n\nIf you want to contribute to the main MLatom repository, the easiest way is to create a fork and then send a pull request. Alternatively, you can ask us to create a branch for you. After we receive a pull request, we will review the submitted modifications to the code and may clean up of the code and do other changes to it and eventually include your modifications in the main repository and the official release.\n","funding_links":[],"categories":["General Tools"],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdralgroup%2Fmlatom","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdralgroup%2Fmlatom","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdralgroup%2Fmlatom/lists"}