{"id":46996095,"url":"https://github.com/pyiron/potential_publication","last_synced_at":"2026-03-11T15:17:30.080Z","repository":{"id":211403923,"uuid":"729041077","full_name":"pyiron/potential_publication","owner":"pyiron","description":"Repository for workflows associated with potentials publication","archived":false,"fork":false,"pushed_at":"2024-06-18T08:41:33.000Z","size":78064,"stargazers_count":1,"open_issues_count":3,"forks_count":1,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-09-04T19:51:54.656Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Jupyter Notebook","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":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null}},"created_at":"2023-12-08T09:17:56.000Z","updated_at":"2024-06-18T08:40:09.000Z","dependencies_parsed_at":"2025-04-12T10:32:33.041Z","dependency_job_id":null,"html_url":"https://github.com/pyiron/potential_publication","commit_stats":null,"previous_names":["pyiron/potentials_publication","pyiron/potential_publication"],"tags_count":1,"template":false,"template_full_name":"pyiron/pyiron-publication-template","purl":"pkg:github/pyiron/potential_publication","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fpotential_publication","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fpotential_publication/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fpotential_publication/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fpotential_publication/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pyiron","download_url":"https://codeload.github.com/pyiron/potential_publication/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pyiron%2Fpotential_publication/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":30385500,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-03-11T14:10:17.325Z","status":"ssl_error","status_checked_at":"2026-03-11T14:09:37.934Z","response_time":84,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.6:443 state=error: 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":[],"created_at":"2026-03-11T15:17:25.370Z","updated_at":"2026-03-11T15:17:30.073Z","avatar_url":"https://github.com/pyiron.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Workflows for \"From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron\"\n\nSarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll, Niklas Leimeroth, Marvin Poul, Minaam Qamar, Jan Janssen, Matous Mrovec, Jochen Rohrer, Karsten Albe, Jörg Behler, Ralf Drautz, Jörg Neugebauer    \n\n[Preprint at http://arxiv.org/abs/2403.05724 (2024)](http://arxiv.org/abs/2403.05724)  \n[Dataset at https://doi.org/10.17617/3.VKQ3ZM (2024)](https://doi.org/10.17617/3.VKQ3ZM)\n\nThis repository contains the workflows for the above publication. \n\n## Setting up the environment\n\nThe computational environment with all the necessary software can be installed using [conda](https://conda.io/projects/conda/en/latest/user-guide/getting-started.html). First step is to create an environment:\n\n```\nconda env create -f binder/environment.yml\n```\n\nAfter the environment is created, it can be activated by\n\n```\nconda activate potentials\n```\n\nOnce the environment is activated, the Tensorpot can be installed:\n\n```\ngit clone --depth 1 --single-branch https://github.com/ICAMS/TensorPotential\ncd TensorPotential\npython setup.py install\ncd ..\n```\nafter this, jupyter lab can be started with\n\n```\njupyter lab\n```\n\n## Setting up pyiron\n\nCreate a configuration file called `.pyiron` in your home directory and add the following contents\n\n```\n[DEFAULT]\nFILE = ~/pyiron.db\nPROJECT_PATHS = ~/pyiron/projects\nRESOURCE_PATHS = ~/pyiron/resources:~/\u003cpath-to-repo\u003e/potential_publication/resources\n```\n\nNote that `\u003cpath-to-repo\u003e` needs to be replaced with the actual path.\n\n## Interatomic potentials used in this work\n\nThe files for the interatomic potentials used in this work is available in the `resources/lammps/potentials` folder.\n\n## Contents\n\n- [01_data_generation](01_data_generation): workflows for data generation for parametrising interatomic potentials, and reproducing figures from the publication.\n- [02_fitting](02_fitting): Workflows for fitting classical and ML potentials.\n- [03_validation](03_validation): Workflows for validating potentials including EV curves, elastic constants, and phonon density of states.\n- [04_phase_diagram](04_phase_diagram): Workflows for calcuting phase diagrams for EAM, HDNNP, and ACE potentials.","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpotential_publication","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpyiron%2Fpotential_publication","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpyiron%2Fpotential_publication/lists"}