{"id":15066678,"url":"https://github.com/diegonti/mxene-db","last_synced_at":"2025-07-12T12:33:26.619Z","repository":{"id":256402138,"uuid":"855178642","full_name":"diegonti/mxene-db","owner":"diegonti","description":"MXene Database. Contains structural and bandgap data for over 4000 MXene structures.","archived":false,"fork":false,"pushed_at":"2024-11-20T12:22:20.000Z","size":2490,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2024-11-20T13:27:06.321Z","etag":null,"topics":["computational-chemistry","database","mxene"],"latest_commit_sha":null,"homepage":"https://diegonti.github.io/mxene-db/","language":"CSS","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/diegonti.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":"2024-09-10T12:55:42.000Z","updated_at":"2024-11-20T12:22:23.000Z","dependencies_parsed_at":null,"dependency_job_id":"b5392745-850d-44d8-88a3-c1af9ca689cd","html_url":"https://github.com/diegonti/mxene-db","commit_stats":{"total_commits":7,"total_committers":2,"mean_commits":3.5,"dds":0.1428571428571429,"last_synced_commit":"845f9d0d91bc874648306a56df3f05dde92cbfa2"},"previous_names":["diegonti/mxene-db"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/diegonti%2Fmxene-db","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/diegonti%2Fmxene-db/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/diegonti%2Fmxene-db/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/diegonti%2Fmxene-db/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/diegonti","download_url":"https://codeload.github.com/diegonti/mxene-db/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":225820209,"owners_count":17529139,"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":["computational-chemistry","database","mxene"],"created_at":"2024-09-25T01:10:43.978Z","updated_at":"2025-07-12T12:33:26.598Z","avatar_url":"https://github.com/diegonti.png","language":"CSS","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003ch1\u003e\u003cspan style=\"color: rgb(144, 144, 144);\"\u003eM\u003c/span\u003e\u003cspan style=\"color: rgb(97, 131, 216);\"\u003eX\u003c/span\u003eenes Database\u003c/h1\u003e\n\nThis repository contains the necessary files for the online [MXenes Database](https://diegonti.github.io/mxene-db).\n\nThe database was created based on the results obtained after a comprehensive computational screening of over 4,000 MXene structures, published in [*Energy Environ. Mater.* 2024, **7**, e12774](https://doi.org/10.1002/eem2.12774) and [*J. Mater. Chem. A* 2023, **11**, 13754-13764](https://doi.org/10.1039/D3TA01933K).\n\nOn the website, you can easily search for various MXene structures and retrieve essential information such as lattice parameters, widths, bandgap information, and even download the optimized CONTCAR file.\n\nWe used this database to develop Machine Learning models to predict MXene bandgaps, which you can check out in the [MXgap](https://github.com/diegonti/mxgap) program (paper incoming).\n\nKeep in mind that this is database is a smaller version of the full one used to train the MXgap models, just to make the web. The full official database can be found at [https://doi.org/10.5281/zenodo.14858915](https://doi.org/10.5281/zenodo.14858915).\n\nYou can contact [me](mailto:diegonti.doc@gmail.com) for more information. \n\n\u003cbr\u003e\n\u003cp align=\"center\"\u003e\n\u003cimg src=\"img/screening.jpg\" alt=\"MXene Screening\" width=800\u003e\n\u003c/p\u003e\n\u003cbr\u003e\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdiegonti%2Fmxene-db","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdiegonti%2Fmxene-db","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdiegonti%2Fmxene-db/lists"}