Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
☆411Oct 24, 2026Updated this week
Alternatives and similar repositories for qmcpack
Users that are interested in qmcpack are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Repository for PseudopotentialLibrary.org website and database☆19Sep 24, 2026Updated last month
- Python library for real space quantum Monte Carlo☆101Aug 27, 2026Updated 2 months ago
- Files for QMC Workshop 2021☆60Dec 5, 2021Updated 4 years ago
- Domain specific library for electronic structure calculations☆174Updated 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.
- ☆19Jul 25, 2022Updated 4 years ago
- Quantum Package : a programming environment for wave function methods☆80Oct 22, 2026Updated last week
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Jul 24, 2024Updated 2 years ago
- Deep learning quantum Monte Carlo for electrons in real space☆423Oct 7, 2026Updated 3 weeks ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆59May 18, 2026Updated 5 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆37Oct 27, 2025Updated last year
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆71Sep 3, 2026Updated last month
- ☆73Jun 15, 2025Updated last year
- DFTB+ general package for performing fast atomistic simulations☆440Oct 22, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- NWChem: Open Source High-Performance Computational Chemistry☆627Updated this week
- Python module for quantum chemistry☆1,711Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆25Sep 14, 2026Updated last month
- Open source stochastic quantum chemistry☆81Oct 19, 2026Updated last week
- Python Based Auxiliary-Field Quantum Monte Carlo☆27Dec 11, 2023Updated 2 years ago
- The mainline development distribution for QWalk☆36Sep 30, 2019Updated 7 years ago
- general GTO integrals for quantum chemistry☆251Oct 21, 2026Updated last week
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- 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.
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,234Updated this week
- Quantum chemistry and solid state physics software package☆1,235Updated this week
- A plugin to use Nvidia GPU in PySCF package☆367Updated this week
- An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations☆855Oct 15, 2026Updated 2 weeks ago
- Machine learning algorithms for many-body quantum systems☆703Oct 19, 2026Updated last week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆56Updated this week
- ☆63Mar 2, 2026Updated 7 months ago
- Quantum Monte Carlo package, TurboRVB☆33Nov 25, 2025Updated 11 months ago
- Efficient parallel quantum chemistry DMRG in MPO formalism☆128Oct 7, 2026Updated 3 weeks 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.
- A library combining solid quantum Monte Carlo and neural network.☆55Dec 10, 2024Updated last year
- Library first implementation of the D3 dispersion correction☆88Updated this week
- A massively-parallel, block-sparse tensor framework written in C++☆328Oct 21, 2026Updated last week
- Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)☆346Oct 20, 2026Updated last week
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆268Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆34Oct 23, 2026Updated last week