PyMES is a package for developing new methods in quantum chemistry.
☆14May 8, 2026Updated 5 months ago
Alternatives and similar repositories for pymes
Users that are interested in pymes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- A modern C++ library for high-performance configuration interaction methods☆23Apr 27, 2026Updated 6 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆35Updated this week
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆25Updated this week
- 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.
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Aug 23, 2026Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 5 months ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- ☆66Updated this week
- **ARCHIVED — development moved to github.com/fevangelista/wickd**☆55Aug 28, 2026Updated 2 months ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆71Sep 3, 2026Updated last month
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆30Jul 30, 2026Updated 3 months ago
- A library of density matrix embedding theory (DMET).☆43Jan 26, 2025Updated last year
- 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.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 3 years ago
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 3 years ago
- ☆63Mar 2, 2026Updated 8 months ago
- public version of our general contraction code project☆11Sep 24, 2026Updated last month
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 5 years ago
- A Python package for wave function-based quantum embedding☆50Oct 24, 2026Updated last week
- Python bindings for TBLIS☆19Sep 14, 2026Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Quantum Package : a programming environment for wave function methods☆80Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 3 months ago
- Codes for learning how to numerically simulate quantum and classical mechanics☆18Apr 2, 2025Updated last year
- ☆19Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆25Updated this week
- A tensor contraction optimizer and code generator based on Drudge☆12Oct 25, 2026Updated last week
- SOC integrals generator with atomic mean field approximation☆12Apr 26, 2026Updated 6 months ago
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- ☆51Updated this week
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆42Updated 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.
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 4 months ago
- Quantum Monte Carlo package, TurboRVB☆33Nov 25, 2025Updated 11 months ago
- Reference implementation of GW☆13Jul 22, 2019Updated 7 years ago
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆33Sep 17, 2026Updated last month
- ☆18Aug 18, 2026Updated 2 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆59May 18, 2026Updated 5 months ago