RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
☆55Mar 20, 2026Updated this week
Alternatives and similar repositories for rmgdft
Users that are interested in rmgdft 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
- A real-space DFT code☆16Dec 4, 2020Updated 5 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 6 months ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- ☆23Jul 23, 2019Updated 6 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 4 months ago
- A poor man's density functional theory program☆14Feb 1, 2026Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Materials used in a school on QMC methods☆26Aug 1, 2019Updated 6 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- Materials for "AI for Atoms: How to Machine Learn STEM" Workshop☆18Dec 10, 2020Updated 5 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
- Finite element methods for electronic structure calculations on small systems☆42Oct 26, 2025Updated 4 months ago
- Pseudopotential Studio☆21May 6, 2021Updated 4 years ago
- ☆88Oct 9, 2025Updated 5 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆47Updated this week
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆382Mar 17, 2026Updated last week
- plane wave basis set density functional thoery code☆19May 26, 2025Updated 9 months ago
- This aims to be an wrapper to C-MPI3 for C++, using the principles of simplicity, STL, RAII and Boost and enforcing type-safety. This i…☆23Oct 11, 2024Updated last year
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- DBCSR: Distributed Block Compressed Sparse Row matrix library☆153Mar 17, 2026Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Mar 18, 2026Updated last week
- ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or …☆35Dec 7, 2023Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 3 weeks ago
- This is the official GPL repository of the yambo code☆127Updated this week
- ERKALE -- HF/DFT from Hel☆53Jan 25, 2026Updated last month
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Draft for my book about implementing density functional theory☆20Mar 17, 2026Updated last week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- 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
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago