Domain specific library for electronic structure calculations
☆171Sep 18, 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:
- NWChem: Open Source High-Performance Computational Chemistry☆625Updated this week
- Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time☆10Jul 20, 2026Updated 2 months ago
- ☆19Jul 25, 2022Updated 4 years ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 11 months ago
- DLA-Future☆86Jun 19, 2026Updated 3 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☆373Jul 13, 2026Updated 2 months ago
- The official AiiDA plugin for Quantum ESPRESSO☆91Aug 14, 2026Updated last month
- Specialized Parallel Linear Algebra, providing distributed GEMM functionality for specific matrix distributions with optional GPU acceler…☆32Jun 26, 2024Updated 2 years ago
- DFTB+ general package for performing fast atomistic simulations☆435Updated this week
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Sparse 3D FFT library with MPI, OpenMP, CUDA and ROCm support☆56Jul 25, 2025Updated last year
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆405Updated this week
- Quantum chemistry and solid state physics software package☆1,209Updated this week
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 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.
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated 2 years ago
- Density-functional toolkit☆536Updated this week
- DBCSR: Distributed Block Compressed Sparse Row matrix library☆156Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆60Jun 26, 2026Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 10 months ago
- ☆24Sep 9, 2026Updated last week
- Analysis of quantum chemical interactions in molecules and solids.☆125Updated this week
- Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)☆338Updated this week
- Library first implementation of the D3 dispersion correction☆87Sep 11, 2026Updated last 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.
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆71Jul 22, 2026Updated last month
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24Aug 20, 2026Updated last month
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 6 years ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆266Jun 9, 2026Updated 3 months ago
- The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…☆268Aug 19, 2026Updated last month
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated last year
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆58May 18, 2026Updated 4 months ago
- Recipes for software stacks on Alps vClusters.☆16Updated this week
- The official repository for the AiiDA code☆590Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A library of ultrasoft and PAW pseudopotentials☆105Sep 16, 2022Updated 4 years ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Many-body dispersion library☆66Updated this week
- AiiDAlab App for Quantum ESPRESSO☆33Sep 12, 2026Updated last week
- Phonon code☆496Updated this week
- The official AiiDA plugin for Phonopy☆24Aug 17, 2026Updated last month
- An AiiDA plugin for dynamically defining workflows using Python functions☆19Jun 10, 2022Updated 4 years ago