Domain specific library for electronic structure calculations
☆163Apr 25, 2026Updated this week
Alternatives and similar repositories for SIRIUS
Users that are interested in SIRIUS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Jan 10, 2025Updated last year
- NWChem: Open Source High-Performance Computational Chemistry☆597Updated this week
- ☆19Jul 25, 2022Updated 3 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆78Apr 14, 2026Updated 2 weeks ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- C library for finding and handling crystal symmetries☆360Dec 28, 2025Updated 4 months ago
- DLA-Future☆85Mar 27, 2026Updated last month
- Specialized Parallel Linear Algebra, providing distributed GEMM functionality for specific matrix distributions with optional GPU acceler…☆31Jun 26, 2024Updated last year
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- DFTB+ general package for performing fast atomistic simulations☆422Apr 18, 2026Updated last week
- Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support☆55Jul 25, 2025Updated 9 months ago
- Quantum chemistry and solid state physics software package☆1,101Updated this week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆384Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- Density-functional toolkit☆522Updated this week
- DBCSR: Distributed Block Compressed Sparse Row matrix library☆153Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆56Jan 9, 2026Updated 3 months ago
- ☆23Updated this week
- Library first implementation of the D3 dispersion correction☆81Updated this week
- Analysis of quantum chemical interactions in molecules and solids.☆119Apr 19, 2026Updated last week
- AiiDAlab App for Quantum ESPRESSO☆27Updated this week
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆259Mar 12, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Official repository of the Wannier90 code☆320Updated this week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆260Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆23Apr 20, 2026Updated last week
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆69Jan 31, 2026Updated 3 months ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- Recipes for software stacks on Alps vClusters.☆15Updated this week
- Library for Crystal Symmetry in Rust☆71Updated this week
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Jun 20, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆34Mar 4, 2026Updated last month
- The official repository for the AiiDA code☆560Apr 24, 2026Updated last week
- The official AiiDA plugin for Phonopy☆21Mar 23, 2026Updated last month
- A library of ultrasoft and PAW pseudopotentials☆99Sep 16, 2022Updated 3 years ago
- Phonon code☆476Updated this week
- Tracking citations of atomistic simulation engines☆27Apr 18, 2026Updated last week
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago