{"id":13699107,"url":"https://github.com/lab-cosmo/chemiscope","last_synced_at":"2025-05-16T01:07:22.820Z","repository":{"id":37234921,"uuid":"212547680","full_name":"lab-cosmo/chemiscope","owner":"lab-cosmo","description":"An interactive structure/property explorer for materials and molecules","archived":false,"fork":false,"pushed_at":"2025-05-12T22:49:12.000Z","size":41243,"stargazers_count":145,"open_issues_count":41,"forks_count":39,"subscribers_count":19,"default_branch":"main","last_synced_at":"2025-05-12T23:32:34.954Z","etag":null,"topics":["hacktoberfest","materials-science","molecule","visualization","web"],"latest_commit_sha":null,"homepage":"http://chemiscope.org","language":"TypeScript","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/lab-cosmo.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"Contributing.md","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":"2019-10-03T09:59:42.000Z","updated_at":"2025-05-12T22:42:28.000Z","dependencies_parsed_at":"2023-09-28T04:53:50.047Z","dependency_job_id":"75fcbb77-44b8-43a9-8e4a-42438852d5de","html_url":"https://github.com/lab-cosmo/chemiscope","commit_stats":{"total_commits":743,"total_committers":31,"mean_commits":"23.967741935483872","dds":0.5895020188425303,"last_synced_commit":"48e80773633d130f8b190512906eb220d2c06011"},"previous_names":[],"tags_count":24,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lab-cosmo%2Fchemiscope","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lab-cosmo%2Fchemiscope/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lab-cosmo%2Fchemiscope/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/lab-cosmo%2Fchemiscope/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/lab-cosmo","download_url":"https://codeload.github.com/lab-cosmo/chemiscope/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":253843168,"owners_count":21972867,"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":["hacktoberfest","materials-science","molecule","visualization","web"],"created_at":"2024-08-02T19:00:58.439Z","updated_at":"2025-05-16T01:07:17.809Z","avatar_url":"https://github.com/lab-cosmo.png","language":"TypeScript","funding_links":[],"categories":["Visualization","Molecular Visualization"],"sub_categories":["Force Fields"],"readme":"# Chemiscope: interactive structure-property explorer for materials and molecules\n\n[![Tests](https://github.com/lab-cosmo/chemiscope/actions/workflows/tests.yml/badge.svg)](https://github.com/lab-cosmo/chemiscope/actions/workflows/tests.yml)\n[![DOI](https://joss.theoj.org/papers/10.21105/joss.02117/status.svg)](https://doi.org/10.21105/joss.02117)\n\nChemiscope is a graphical tool for the interactive exploration of materials and\nmolecular databases, correlating local and global structural descriptors with\nthe physical properties of the different systems; as well as a library of\nre-usable components useful to create new interfaces.\n\n![Default interface of chemiscope](docs/src/img/screenshot.png)\n\n## Citing chemiscope\n\nChemiscope is distributed under an open-source license, and you are welcome to\nuse it and incorporate it into your own research and software projects.\nIf you find it useful, we would appreciate a citation to the chemiscope\n[paper](https://doi.org/10.21105/joss.02117):\n\n\u003e G. Fraux, R. K. Cersonsky, M. Ceriotti, _Chemiscope: Interactive\n\u003e Structure-Property Explorer for Materials and Molecules._ **Journal of Open\n\u003e Source Software** 5 (51), 2117 (2020)\n\nIf you incorporate chemiscope components into a software project, a link back to\nthe chemiscope homepage (https://chemiscope.org) is the preferred form of\nacknowledgement.\n\n## [Documentation](https://chemiscope.org/docs/)\n\nYou may be interested in particular about how to [create a visualization of your\nown dataset](https://chemiscope.org/docs/manual/input.html).\n\nIf you would like to generate a simple chemiscope for your dataset, check one\nof the many [examples](https://chemiscope.org/docs/examples/index.html).\n\n## Getting help for using chemiscope\n\nIf you want to get help when using chemiscope either as a JavaScript/TypeScript\nlibrary inside your own project; or for creating input files for the default\nvisualizer at https://chemiscope.org, you can open a [Github\nissue](https://github.com/lab-cosmo/chemiscope/issues/new) with your question;\nor send an email to the developers (you can find these emails on the lab\nwebpage: https://www.epfl.ch/labs/cosmo/people/)\n\n## Getting the python package and using chemiscope in Jupyter notebooks\n\nUsing chemiscope in a Jupyter notebook should be as easy as\n\n```bash\npip install chemiscope\n```\n\nThis also allows to generate chemiscope JSON files that can be viewed on\nhttp://chemiscope.org\n\nIf you need to build and install a development version, you should have all the\nnpm stack installed, and then just run\n\n```bash\ngit clone https://github.com/lab-cosmo/chemiscope\ncd chemiscope\npip install .\n```\n\n## Getting and running the web app locally\n\n```bash\ngit clone https://github.com/lab-cosmo/chemiscope\ncd chemiscope\nnpm install\nnpm start\n\n# navigate to localhost:8080\n```\n\n## Building the code to use it in other projects\n\n```bash\ngit clone https://github.com/lab-cosmo/chemiscope\ncd chemiscope\nnpm install\nnpm run build\n\n# Include dist/chemiscope.min.js or dist/molecule-viewer.min.js\n# in your own web page\n```\n\nSee [app/] or the [documentation](https://chemiscope.org/docs/embedding.html)\nfor an example of how to create a webpage using chemiscope.\n\n## `chemiscope.explore` option\n\nChemiscope provides a way to automatically explore datasets, using machine\nlearning representations and dimensionality reduction. For examples and detailed\nusage, refer to the related\n[documentation](https://chemiscope.org/docs/examples/explore.html).\n\nTo use the explore functionality, you'll need to install the required\ndependencies with:\n\n```bash\npip install chemiscope[explore]\n```\n\nTo use `chemiscope.metatensor_featurizer` for providing your trained model\nto get the features for `chemiscope.explore`, install the dependencies with:\n```bash\npip install chemiscope[metatensor]\n```\n\n## sphinx and sphinx-gallery integration\n\nChemiscope provides also extensions for `sphinx` and `sphinx-gallery` to\ninclude chemiscope viewers within the documentation of a Python package.\nSee the [documentation](https://chemiscope.org/docs/python/sphinx.html)\nfor a discussion of the setup and a few examples.\n\n## License and contributions\n\nIf you are interested in contributing to chemiscope, please have a look at our\n[contribution guidelines](Contributing.md)\n\nChemiscope itself is distributed under the 3-Clauses BSD license. By\ncontributing to this repository, you agree to distribute your contributions\nunder the same license.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flab-cosmo%2Fchemiscope","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Flab-cosmo%2Fchemiscope","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Flab-cosmo%2Fchemiscope/lists"}