Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
☆43Jun 17, 2022Updated 3 years ago
Alternatives and similar repositories for naqs-for-quantum-chemistry
Users that are interested in naqs-for-quantum-chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JAX accelerated Quantum Monte Carlo☆112May 12, 2026Updated 3 weeks ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆67Apr 18, 2025Updated last year
- variational free-energy of dense hydrogen☆14Sep 25, 2023Updated 2 years ago
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Impementation of Variational Monte Carlo (VMC) for quantum many-body dynamics using JAX.☆71Sep 26, 2025Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆122Mar 13, 2022Updated 4 years 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
- ☆12May 9, 2026Updated last month
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Updated this week
- A collection of lectures and tutorials☆25Jun 14, 2024Updated last year
- A wavefunction ansatz based on Recurrent Neural Networks to perform Variational Monte-Carlo Simulations☆83Jun 3, 2024Updated 2 years ago
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- Python library for real space quantum Monte Carlo☆100Updated this week
- Tutorials for the paper: "Neural network in quantum many-body physics: a hands-on tutorial"☆53Feb 7, 2022Updated 4 years ago
- Forward mode laplacian implemented in JAX tracer☆30Jan 7, 2026Updated 5 months ago
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 2 years ago
- ☆13Jul 2, 2021Updated 4 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated last month
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆69May 27, 2026Updated last week
- 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 python implementation of spherical Bessel transform (SBT) based on algorithm proposed by J. Talman.☆15Dec 18, 2023Updated 2 years ago
- Tight-binding calculations in Mathematica☆14Dec 18, 2025Updated 5 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated last year
- A framework based on Tensorflow for running variational Monte-Carlo simulations of quantum many-body systems.☆37Oct 30, 2020Updated 5 years ago
- Using Neural networks to compute topological invariants in insulators☆17Oct 12, 2020Updated 5 years ago
- Deep learning quantum Monte Carlo for electrons in real space☆414May 4, 2026Updated last month
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆22Jan 10, 2023Updated 3 years ago
- Quantum 290 Seminar from 2020 Fall - ongoing☆41May 21, 2026Updated 2 weeks ago
- 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.
- Python Based Auxiliary-Field Quantum Monte Carlo☆26Dec 11, 2023Updated 2 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 5 months ago
- PySCF with auto-differentiation☆101Updated this week
- An implementation of the transformer quantum state, a multi-purpose model for quantum many-body problems☆38Sep 8, 2023Updated 2 years ago
- Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.☆14Nov 27, 2020Updated 5 years ago
- Machine learning algorithms for many-body quantum systems☆680Updated this week
- Fast and easy simulation of quantum mechanical systems.☆25Sep 28, 2025Updated 8 months ago