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.
☆55Oct 9, 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:
- Repository for PseudopotentialLibrary.org website and database☆19Sep 24, 2026Updated 2 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- A real-space DFT code☆15Dec 4, 2020Updated 5 years ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- ☆23Jul 23, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆25Sep 14, 2026Updated 3 weeks ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated 3 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- A poor man's density functional theory program☆14May 18, 2026Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- 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.
- Materials for "AI for Atoms: How to Machine Learn STEM" Workshop☆18Dec 10, 2020Updated 5 years ago
- A modern C++ library for high-performance configuration interaction methods☆23Apr 27, 2026Updated 5 months ago
- ☆88Oct 9, 2025Updated last year
- Pseudopotential Studio☆22May 6, 2021Updated 5 years ago
- Finite element methods for electronic structure calculations on small systems☆43Oct 6, 2026Updated last week
- Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…☆408Updated this week
- plane wave basis set density functional thoery code☆18Mar 29, 2026Updated 6 months ago
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆27May 8, 2026Updated 5 months ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 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 2 years ago
- DBCSR: Distributed Block Compressed Sparse Row matrix library☆157Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 4 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆37Oct 27, 2025Updated 11 months ago
- ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or …☆36Dec 7, 2023Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆56Oct 6, 2026Updated last week
- This is the official GPL repository of the yambo code☆136Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Donostia Natural Orbital Functional Software☆31May 18, 2026Updated 4 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 6 years ago
- Quantum Monte Carlo package, TurboRVB☆33Nov 25, 2025Updated 10 months ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 6 months ago
- ☆12Jun 11, 2026Updated 4 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago