{"id":27773186,"url":"https://github.com/ltalirz/dftpicker","last_synced_at":"2026-02-27T06:07:10.388Z","repository":{"id":289044231,"uuid":"969935585","full_name":"ltalirz/dftpicker","owner":"ltalirz","description":"Pick the most accurate DFT code for your chemical system","archived":false,"fork":false,"pushed_at":"2025-04-26T17:44:47.000Z","size":254,"stargazers_count":2,"open_issues_count":1,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-04-30T00:08:58.848Z","etag":null,"topics":["atomistic-simulations","density-functional-theory"],"latest_commit_sha":null,"homepage":"https://ltalirz.github.io/dftpicker","language":"JavaScript","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/ltalirz.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"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":"2025-04-21T07:13:52.000Z","updated_at":"2025-04-26T17:44:50.000Z","dependencies_parsed_at":"2025-04-30T00:09:00.567Z","dependency_job_id":"2009e93f-e536-4e49-bdb3-3b7dea298d50","html_url":"https://github.com/ltalirz/dftpicker","commit_stats":null,"previous_names":["ltalirz/dftpicker"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/ltalirz/dftpicker","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fdftpicker","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fdftpicker/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fdftpicker/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fdftpicker/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ltalirz","download_url":"https://codeload.github.com/ltalirz/dftpicker/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ltalirz%2Fdftpicker/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":266048492,"owners_count":23868738,"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":["atomistic-simulations","density-functional-theory"],"created_at":"2025-04-30T00:08:56.614Z","updated_at":"2026-02-27T06:07:05.367Z","avatar_url":"https://github.com/ltalirz.png","language":"JavaScript","funding_links":[],"categories":[],"sub_categories":[],"readme":"# DFT Code Picker\n\nA web application to help researchers find accurate Density Functional Theory (DFT) codes for a particular chemical system.\n\n🔗 **Live demo**: [ltalirz.github.io/dftpicker](https://ltalirz.github.io/dftpicker)\n\n## About\n\nDFT Code Picker uses delta values from the \"Verification of DFT Implementations\" project to rank different DFT codes based on their accuracy for specific elements. \n\nI've wanted to write something like this since ACWF was released but always put it off until the agent mode of GiHub Copilot came along.\nWith Claude Sonnet 3.7, the app was done in about 4 hours. Figuring out the upload to Github took almost as long as writing the app itself. Crazy.\n\n### Features\n\n- Input a chemical formula or drag-and-drop structure files (XYZ, CIF)\n- Get ranked list of DFT codes based on their accuracy for the elements in your system\n- Toggle all-electron codes to compare with pseudopotential approaches\n- License and citation trends via integration with atomistic.software\n\n## Data Source\n\nThe accuracy rankings are based on the Δ-value (delta value), which measures the agreement of the equation of state curve for selected elemental crystals. Lower delta values indicate better agreement with reference calculations.\n\nData comes from the [\"Verification of the precision of DFT implementations via AiiDA common workflows\" (ACWF) paper](https://doi.org/10.24435/materialscloud:s4-3h). All calculations were performed with the PBE functional, so the results reflect the accuracy of the implementation and the basis sets/pseudopotentials rather than the underlying theory.\n\n## Development\n\n### Prerequisites\n\n- Node.js (v18.x or higher)\n- npm (v8.x or higher)\n\n### Setup\n\n1. Clone the repository:\n   ```sh\n   git clone https://github.com/ltalirz/dftpicker.git\n   cd dftpicker\n   ```\n\n2. Install dependencies:\n   ```sh\n   npm install\n   ```\n\n3. Start the development server:\n   ```sh\n   npm run dev\n   ```\n\n4. Build for production:\n   ```sh\n   npm run build\n   ```\n\n### Project Structure\n\n- `/src` - Application source code\n  - `/components` - React components\n  - `/services` - Service layer for data handling\n  - `/utils` - Utility functions\n  - `/data` - Data sources and processing scripts\n- `/tests` - Test files\n- `/public` - Static assets\n\n# License\n\nData in `src/data` is licensed under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.\n\nCode in `src` is licensed under the [AGPL-3.0](https://www.gnu.org/licenses/agpl-3.0.html) license.\n\n## References\n\n- E. Bosoni et al., How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat. Rev. Phys. 6, 45-58 (2024). https://doi.org/10.1038/s42254-023-00655-3\n- Delta values based on the [Verification of DFT Implementations via AiiDA Common Workflows](https://doi.org/10.24435/materialscloud:s4-3h) data on the Materials Cloud Archive\n- Citation trends from [atomistic.software](https://atomistic.software)\n- Built with [React](https://reactjs.org) + [Vite](https://vitejs.dev)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fltalirz%2Fdftpicker","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fltalirz%2Fdftpicker","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fltalirz%2Fdftpicker/lists"}