Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
☆13May 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for PWDFT
Users that are interested in PWDFT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 4 months ago
- MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calcula…☆45May 15, 2026Updated last week
- Benchmark calculations with Quantum Espresso☆18Sep 25, 2024Updated last year
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 4 years ago
- List all available information about all SYCL devices and platforms☆15Sep 14, 2020Updated 5 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.
- EigenKernel - a package of hybrid parallel solvers for eigenvalue problems☆15Jul 11, 2021Updated 4 years ago
- DFT simulation of He atom☆13Sep 21, 2021Updated 4 years ago
- Open Source Exascale Quantum Chemistry Software☆32Apr 12, 2026Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- ☆11Jan 5, 2022Updated 4 years ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Feb 4, 2026Updated 3 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated 4 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Two-Dimensional Finite Difference Hartree-Fock Program☆17Feb 14, 2025Updated last year
- SALMON 2.0.0 Development Repository☆15Updated this week
- ☆10Updated this week
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- ☆12Aug 4, 2025Updated 9 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 8 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- ☆14Mar 1, 2025Updated last year
- optking: A molecular geometry optimization program☆27Apr 17, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Library first implementation of the D3 dispersion correction☆83Updated this week
- ☆14Nov 20, 2025Updated 6 months ago
- Many-body dispersion library☆61Oct 31, 2025Updated 6 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆16Dec 11, 2025Updated 5 months ago
- Real-time TDDFT for Quantum-Espresso☆26Jun 22, 2023Updated 2 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated this week
- 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 general parser for VASP☆15Updated this week
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆91Apr 30, 2026Updated 3 weeks ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- Training examples for SYCL☆50Nov 16, 2025Updated 6 months ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 7 months ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆20Oct 29, 2025Updated 6 months ago