https://github.com/ltalirz/dftpicker
Pick the most accurate DFT code for your chemical system
https://github.com/ltalirz/dftpicker
atomistic-simulations density-functional-theory
Last synced: 5 months ago
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Pick the most accurate DFT code for your chemical system
- Host: GitHub
- URL: https://github.com/ltalirz/dftpicker
- Owner: ltalirz
- Created: 2025-04-21T07:13:52.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2025-04-26T17:44:47.000Z (about 1 year ago)
- Last Synced: 2025-04-30T00:08:58.848Z (about 1 year ago)
- Topics: atomistic-simulations, density-functional-theory
- Language: JavaScript
- Homepage: https://ltalirz.github.io/dftpicker
- Size: 248 KB
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
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README
# DFT Code Picker
A web application to help researchers find accurate Density Functional Theory (DFT) codes for a particular chemical system.
🔗 **Live demo**: [ltalirz.github.io/dftpicker](https://ltalirz.github.io/dftpicker)
## About
DFT Code Picker uses delta values from the "Verification of DFT Implementations" project to rank different DFT codes based on their accuracy for specific elements.
I'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.
With 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.
### Features
- Input a chemical formula or drag-and-drop structure files (XYZ, CIF)
- Get ranked list of DFT codes based on their accuracy for the elements in your system
- Toggle all-electron codes to compare with pseudopotential approaches
- License and citation trends via integration with atomistic.software
## Data Source
The 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.
Data 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.
## Development
### Prerequisites
- Node.js (v18.x or higher)
- npm (v8.x or higher)
### Setup
1. Clone the repository:
```sh
git clone https://github.com/ltalirz/dftpicker.git
cd dftpicker
```
2. Install dependencies:
```sh
npm install
```
3. Start the development server:
```sh
npm run dev
```
4. Build for production:
```sh
npm run build
```
### Project Structure
- `/src` - Application source code
- `/components` - React components
- `/services` - Service layer for data handling
- `/utils` - Utility functions
- `/data` - Data sources and processing scripts
- `/tests` - Test files
- `/public` - Static assets
# License
Data in `src/data` is licensed under the [CC-BY-4.0](https://creativecommons.org/licenses/by/4.0/) license.
Code in `src` is licensed under the [AGPL-3.0](https://www.gnu.org/licenses/agpl-3.0.html) license.
## References
- 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
- 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
- Citation trends from [atomistic.software](https://atomistic.software)
- Built with [React](https://reactjs.org) + [Vite](https://vitejs.dev)