{"id":44503817,"url":"https://github.com/pyiron/structuretoolkit","last_synced_at":"2026-02-13T08:01:59.266Z","repository":{"id":148315716,"uuid":"609308566","full_name":"pyiron/structuretoolkit","owner":"pyiron","description":"build, analyse and visualise atomistic structures for materials science","archived":false,"fork":false,"pushed_at":"2026-02-06T05:22:36.000Z","size":48971,"stargazers_count":8,"open_issues_count":19,"forks_count":1,"subscribers_count":5,"default_branch":"main","last_synced_at":"2026-02-06T13:43:10.630Z","etag":null,"topics":["ase","atomistic","materials-science","pyiron"],"latest_commit_sha":null,"homepage":"","language":"Python","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/pyiron.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":"CODE_OF_CONDUCT.md","threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":".github/CODEOWNERS","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":"2023-03-03T20:37:02.000Z","updated_at":"2026-02-06T05:05:26.000Z","dependencies_parsed_at":"2023-10-02T22:12:36.666Z","dependency_job_id":"78b59486-68a0-4297-9f73-e2730e506c9f","html_url":"https://github.com/pyiron/structuretoolkit","commit_stats":null,"previous_names":["jan-janssen/structuretoolkit"],"tags_count":39,"template":false,"template_full_name":null,"purl":"pkg:github/pyiron/structuretoolkit","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fstructuretoolkit","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fstructuretoolkit/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fstructuretoolkit/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fstructuretoolkit/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pyiron","download_url":"https://codeload.github.com/pyiron/structuretoolkit/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fstructuretoolkit/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":29354850,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-02-12T01:03:07.613Z","status":"online","status_checked_at":"2026-02-12T02:00:06.911Z","response_time":55,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","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":["ase","atomistic","materials-science","pyiron"],"created_at":"2026-02-13T08:01:58.278Z","updated_at":"2026-02-13T08:01:59.257Z","avatar_url":"https://github.com/pyiron.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# structuretoolkit \n\n[![Pipeline](https://github.com/pyiron/structuretoolkit/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/structuretoolkit/actions/workflows/pipeline.yml)\n[![codecov](https://codecov.io/gh/pyiron/structuretoolkit/graph/badge.svg?token=B6I4OACKND)](https://codecov.io/gh/pyiron/structuretoolkit)\n\nOriginally developed as part of the `pyiron_atomistics` module the `structuretoolkit` was release as standalone library\nfor analysing, building and visualising atomistic structures. Internally it uses the `ase.atoms.Atoms` class to \nrepresent atomistic structures in python. The `structuretoolkit` is integrated inside `pyiron_atomistics`.\n\n## Disclaimer \nThe `structuretoolkit` is currently under development. \n\n## Example\n\n```python\nimport structuretoolkit as stk\nfrom ase.build import bulk\n\nstructure = bulk(\"Al\", cubic=True)\nstk.analyse.get_adaptive_cna_descriptors(structure)\nstk.plot3d(structure)\n```\n\n## Features \n### Analysis\n* `stk.analyse.get_neighbors()`\n* `stk.analyse.get_neighborhood()`\n* `stk.analyse.get_equivalent_atoms()`\n* `stk.analyse.get_steinhardt_parameters()`\n* `stk.analyse.get_centro_symmetry_descriptors()` \n* `stk.analyse.get_diamond_structure_descriptors()` \n* `stk.analyse.get_adaptive_cna_descriptors()` \n* `stk.analyse.get_voronoi_volumes()` \n* `stk.analyse.find_solids()`\n* `stk.analyse.get_mean_positions()`\n* `stk.analyse.get_average_of_unique_labels()`\n* `stk.analyse.get_interstitials()`\n* `stk.analyse.get_layers()`\n* `stk.analyse.get_voronoi_vertices()`\n* `stk.analyse.get_voronoi_neighbors()`\n* `stk.analyse.get_delaunay_neighbors()`\n* `stk.analyse.get_cluster_positions()`\n* `stk.analyse.get_strain()`\n\n### Build\n* `stk.build.get_grainboundary_info()`\n* `stk.build.grainboundary()`\n* `stk.build.high_index_surface()`\n* `stk.build.get_high_index_surface_info()`\n* `stk.build.sqs_structures()`\n* `stk.build.B2()`\n* `stk.build.C14()`\n* `stk.build.C15()`\n* `stk.build.C36()`\n* `stk.build.D03()`\n\n### Visualize \n* `stk.visualize.plot3d()`\n\n### Common \n* `stk.common.ase_to_pymatgen()`\n* `stk.common.pymatgen_to_ase()`\n* `stk.common.pymatgen_read_from_file()`\n* `stk.common.ase_to_pyscal()`\n* `stk.common.apply_strain()`\n* `stk.common.center_coordinates_in_unit_cell()`\n* `stk.common.get_extended_positions()`\n* `stk.common.get_vertical_length()`\n* `stk.common.get_wrapped_coordinates()`\n* `stk.common.select_index()`\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fstructuretoolkit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fstructuretoolkit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fstructuretoolkit/lists"}