Python library for real space quantum Monte Carlo
☆100Jun 2, 2026Updated last week
Alternatives and similar repositories for pyqmc
Users that are interested in pyqmc 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 last year
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 7 months ago
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 3 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆19Apr 16, 2025Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Deep learning quantum Monte Carlo for electrons in real space☆414Updated this week
- Quantum Monte Carlo package, TurboRVB☆31Nov 25, 2025Updated 6 months ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Donostia Natural Orbital Functional Software☆25May 18, 2026Updated 3 weeks ago
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆388May 27, 2026Updated 2 weeks ago
- JAX accelerated Quantum Monte Carlo☆113Updated this week
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Quantum Operators from SYmmetry☆10Jul 5, 2020Updated 5 years ago
- 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.
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆69May 27, 2026Updated 2 weeks ago
- An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations☆845May 21, 2026Updated 3 weeks ago
- ☆66Jun 15, 2025Updated 11 months ago
- Machine learning algorithms for many-body quantum systems☆680Jun 4, 2026Updated last week
- Julia package for the quantum cluster theories in condensed matter physics, including cluster perturbation theory (CPT), variational clus…☆13Updated this week
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 9 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- ☆39Jul 20, 2019Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Apr 30, 2026Updated last month
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28May 13, 2025Updated last year
- Computational graph states for variational monte carlo☆17Jul 21, 2019Updated 6 years ago
- PySCF with auto-differentiation☆101Updated this week
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆32Jun 14, 2024Updated last year
- Molecular structure optimizer☆130May 26, 2026Updated 2 weeks ago
- Tutorials for the paper: "Neural network in quantum many-body physics: a hands-on tutorial"☆53Feb 7, 2022Updated 4 years ago
- Repository for PseudopotentialLibrary.org website and database☆17Sep 17, 2025Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Ab Initio Energies☆10Nov 22, 2025Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated last month
- A package for creating a matrix product state (MPS) from a free fermion (Gaussian) state.☆10Dec 6, 2021Updated 4 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 3 months ago
- ☆26Aug 5, 2022Updated 3 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆43Jun 17, 2022Updated 3 years ago