PyMES is a package for developing new methods in quantum chemistry.
☆13Mar 19, 2026Updated this week
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 2 years ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Mar 12, 2026Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- A library of density matrix embedding theory (DMET).☆38Jan 26, 2025Updated last year
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆39Feb 28, 2026Updated 3 weeks ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆63Mar 7, 2026Updated 2 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆32Updated this week
- ☆56Dec 17, 2025Updated 3 months ago
- public version of our general contraction code project☆11Jan 26, 2026Updated last month
- Coupled-cluster package written in Python.☆48Nov 17, 2025Updated 4 months ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- A Python package for wave function-based quantum embedding☆39Mar 14, 2026Updated last week
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated 3 weeks ago
- A Wick theorem kernel written in C++ and interfaced with Python☆49Feb 1, 2025Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆21Jan 10, 2023Updated 3 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- Codes for learning how to numerically simulate quantum and classical mechanics☆17Apr 2, 2025Updated 11 months ago
- Quantum Package : a programming environment for wave function methods☆79Mar 11, 2026Updated last week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Mar 13, 2026Updated last week
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 2 years ago
- ☆13Updated this week
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- A high-performance matrix product state(MPS) algorithms library based on GraceQ/tensor☆19May 20, 2022Updated 3 years ago
- Basic Tensor Algebra Subroutines☆48Feb 9, 2026Updated last month
- ☆60Mar 2, 2026Updated 3 weeks ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆23Mar 12, 2026Updated last week
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Vector extraction of data from scientific publications☆10Apr 26, 2023Updated 2 years ago
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 4 months ago
- Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.☆56Jun 20, 2023Updated 2 years ago
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆27Updated this week
- Tight-binding calculations in Mathematica☆14Dec 18, 2025Updated 3 months ago
- QMC=Chem version 2☆20Dec 30, 2025Updated 2 months ago