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
☆408Oct 7, 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 2 weeks ago
- Python library for real space quantum Monte Carlo☆101Aug 27, 2026Updated last month
- Files for QMC Workshop 2021☆61Dec 5, 2021Updated 4 years ago
- ☆19Jul 25, 2022Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experi…☆27Jul 24, 2024Updated 2 years ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆58May 18, 2026Updated 4 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 11 months ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆71Sep 3, 2026Updated last month
- Deep learning quantum Monte Carlo for electrons in real space☆423Updated this week
- The mainline development distribution for QWalk☆36Sep 30, 2019Updated 7 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Domain specific library for electronic structure calculations☆174Oct 2, 2026Updated last week
- Python Based Auxiliary-Field Quantum Monte Carlo☆27Dec 11, 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.
- ☆72Jun 15, 2025Updated last year
- Open source stochastic quantum chemistry☆81Dec 17, 2025Updated 9 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Quantum Package : a programming environment for wave function methods☆80Sep 25, 2026Updated 2 weeks ago
- NWChem: Open Source High-Performance Computational Chemistry☆628Updated this week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Oct 1, 2026Updated last week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,229Updated this week
- Quantum Monte Carlo package, TurboRVB☆33Nov 25, 2025Updated 10 months ago
- Python module for quantum chemistry☆1,690Updated this 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.
- DFTB+ general package for performing fast atomistic simulations☆436Sep 21, 2026Updated 2 weeks ago
- ☆63Mar 2, 2026Updated 7 months ago
- An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations☆854May 21, 2026Updated 4 months ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- general GTO integrals for quantum chemistry☆252Jun 21, 2026Updated 3 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆25Sep 14, 2026Updated 3 weeks ago
- A massively-parallel, block-sparse tensor framework written in C++☆328Sep 24, 2026Updated 2 weeks ago
- A plugin to use Nvidia GPU in PySCF package☆360Updated this week
- Open Orbital Optimizer☆38Aug 26, 2026Updated last month
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized d…☆22Jul 7, 2026Updated 3 months ago
- Machine learning algorithms for many-body quantum systems☆701Updated this week
- Library first implementation of the D3 dispersion correction☆87Sep 11, 2026Updated 3 weeks ago
- Path integral quantum Monte Carlo☆29Mar 5, 2014Updated 12 years ago
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- A library combining solid quantum Monte Carlo and neural network.☆54Dec 10, 2024Updated last year
- This aims to be an wrapper to C-MPI3 for C++, using the principles of simplicity, STL, RAII and Boost and enforcing type-safety. This i…☆23Oct 11, 2024Updated last year