GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
☆50Jul 18, 2026Updated 3 weeks ago
Alternatives and similar repositories for GauXC
Users that are interested in GauXC are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated last month
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated last month
- ☆26Nov 5, 2025Updated 9 months ago
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 3 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- Modular computation tool chain library☆23Jul 30, 2026Updated last week
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- Open Orbital Optimizer☆37Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- 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.
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Jul 2, 2026Updated last month
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 9 months ago
- Many-body dispersion library☆65Aug 2, 2026Updated last week
- gammcor code☆11Mar 10, 2026Updated 5 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Jul 23, 2026Updated 2 weeks ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆26Sep 5, 2025Updated 11 months ago
- Tensor Algebra for many-body methods☆18Updated this week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆264Jun 9, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- ☆70Jun 15, 2025Updated last year
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- I can't believe it's NonAbelian!☆33Jul 30, 2026Updated last week
- Skala exchange-correlation functional☆245Updated this week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Jul 31, 2026Updated last week
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Updated this week
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆140Updated this week
- ☆62Mar 2, 2026Updated 5 months ago
- TREX I/O library☆72Aug 2, 2026Updated last week
- ☆10Sep 27, 2024Updated last year
- ☆19Jul 25, 2022Updated 4 years ago