{"id":17204300,"url":"https://github.com/andrew-s-rosen/qmof","last_synced_at":"2025-04-05T03:09:39.526Z","repository":{"id":44424040,"uuid":"307796541","full_name":"Andrew-S-Rosen/QMOF","owner":"Andrew-S-Rosen","description":"The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.","archived":false,"fork":false,"pushed_at":"2025-02-18T02:37:24.000Z","size":45569,"stargazers_count":139,"open_issues_count":0,"forks_count":26,"subscribers_count":5,"default_branch":"main","last_synced_at":"2025-03-29T02:06:00.764Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":"","language":"Python","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/Andrew-S-Rosen.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":"2020-10-27T18:44:22.000Z","updated_at":"2025-03-27T02:37:30.000Z","dependencies_parsed_at":"2025-02-28T13:15:03.161Z","dependency_job_id":"fee97f7e-0cf6-47ec-8298-e02fc55b879f","html_url":"https://github.com/Andrew-S-Rosen/QMOF","commit_stats":null,"previous_names":["andrew-s-rosen/qmof"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2FQMOF","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2FQMOF/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2FQMOF/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Andrew-S-Rosen%2FQMOF/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Andrew-S-Rosen","download_url":"https://codeload.github.com/Andrew-S-Rosen/QMOF/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247280272,"owners_count":20912967,"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":[],"created_at":"2024-10-15T02:21:19.805Z","updated_at":"2025-04-05T03:09:39.504Z","avatar_url":"https://github.com/Andrew-S-Rosen.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# QMOF Database\n\n\u003cimg src=logo.png\u003e\n\n## Overview\n\nThe Quantum MOF (QMOF) Database is a publicly available dataset of quantum-chemical properties for 20,000+ metal–organic frameworks (MOFs) and coordination polymers derived from high-throughput periodic density functional theory (DFT) calculations.\n\n## Explore and Download the QMOF Database\n\nMuch of the data underlying the QMOF Database can be downloaded from [Figshare](https://doi.org/10.6084/m9.figshare.13147324). For additional documentation and supplemental data, refer to the following:\n\u003cp align=\"center\"\u003e\n  \u003ca href=\"https://materialsproject.gitbook.io/materials-project-public-docs/methodology/mof-explorer/downloading-the-data\"\u003e\u003cb\u003e\u003ci\u003eDownloading the QMOF Database\u003c/i\u003e\u003c/b\u003e\u003c/a\u003e\n\u003c/p\u003e\n\n## Updates\n\nFor a list of version-specific updates, see [updates.md](https://github.com/arosen93/QMOF/blob/main/updates.md).\n\n## FAQs\n\n- Q: Are trajectories avaialable with the QMOF Database? A: No.\n\n## Citation\n\nIf you use the QMOF Database, please refer to the following publications. Both should be cited if you are using the dataset with 20k+ structures.\n\n- A.S. Rosen, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr. \"Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery\", *Matter*, **4**, 1578-1597 (2021). DOI: [10.1016/j.matt.2021.02.015](https://doi.org/10.1016/j.matt.2021.02.015).\n- A.S. Rosen, V. Fung, P. Huck, C.T. O'Donnell, M.K. Horton, D.G. Truhlar, K.A. Persson, J.M. Notestein, R.Q. Snurr. \"High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration,\" *npj Comput. Mat.,* **8**, 112 (2022). DOI: [10.1038/s41524-022-00796-6](https://doi.org/10.1038/s41524-022-00796-6).\n\n## Licensing\n\nThe data underlying the QMOF Database is made publicly available under a [CC BY 4.0 license](https://creativecommons.org/licenses/by/4.0/). This means you can copy it, share it, adapt it, and do whatever you like with it provided that you give [appropriate credit](https://wiki.creativecommons.org/wiki/License_Versions#Detailed_attribution_comparison_chart) and [indicate any changes](https://wiki.creativecommons.org/wiki/License_Versions#Modifications_and_adaptations_must_be_marked_as_such).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandrew-s-rosen%2Fqmof","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fandrew-s-rosen%2Fqmof","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fandrew-s-rosen%2Fqmof/lists"}