Python library for real space quantum Monte Carlo
☆101Mar 22, 2026Updated 2 weeks ago
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 5 months ago
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 3 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated 11 months ago
- ☆19Jul 25, 2022Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- 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☆413Jul 14, 2025Updated 8 months ago
- Quantum Monte Carlo package, TurboRVB☆31Nov 25, 2025Updated 4 months ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated last month
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆383Updated this week
- JAX accelerated Quantum Monte Carlo☆93Aug 11, 2025Updated 8 months ago
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Quantum Operators from SYmmetry☆10Jul 5, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆65Mar 7, 2026Updated last month
- An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations☆825Mar 11, 2026Updated last month
- ☆67Jun 15, 2025Updated 9 months ago
- Machine learning algorithms for many-body quantum systems☆669Updated this 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 8 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
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Feb 28, 2026Updated last month
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆29May 13, 2025Updated 10 months ago
- Computational graph states for variational monte carlo☆17Jul 21, 2019Updated 6 years ago
- PySCF with auto-differentiation☆95Mar 22, 2026Updated 2 weeks ago
- 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☆130Dec 17, 2022Updated 3 years 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 6 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Ab Initio Energies☆10Nov 22, 2025Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 2 months ago
- 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 last month
- ☆25Aug 5, 2022Updated 3 years ago
- A Python package for wave function-based quantum embedding☆40Mar 31, 2026Updated last week