Python-based plane wave density functional theory code for educational purposes
☆35Jul 23, 2026Updated 3 months ago
Alternatives and similar repositories for pypwdft
Users that are interested in pypwdft are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pythonic electronic structure theory.☆23Oct 29, 2026Updated last week
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)☆13May 3, 2024Updated 2 years ago
- [DEPRECATED] A NEGF Python package for quantum transport simulations. We have moved! Please go to: https://github.com/deepmodeling/dpnegf☆15Jul 12, 2026Updated 3 months ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 3 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.
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 3 years ago
- A library combining solid quantum Monte Carlo and neural network.☆56Dec 10, 2024Updated last year
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆16Dec 18, 2025Updated 10 months ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 7 months ago
- Plane wave density functional theory using Julia programming language☆122Oct 4, 2026Updated last month
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 4 years ago
- A tutorial for beginners to write quantum chemistry programs with cpp.☆10Jan 13, 2024Updated 2 years ago
- Phonon dynamical structure factor calculation☆13Aug 11, 2023Updated 3 years ago
- ☆15Jul 12, 2026Updated 3 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆22Updated this week
- plane wave basis set density functional thoery code☆18Updated this week
- Python bindings for TBLIS☆19Sep 14, 2026Updated last month
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Updated this week
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆21Mar 29, 2019Updated 7 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Modern scientific computing for physicists - typst☆13Sep 8, 2026Updated last month
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 7 months 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.
- ☆19Updated this week
- ☆30Mar 15, 2023Updated 3 years ago
- V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.☆26Aug 20, 2020Updated 6 years ago
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆125Oct 12, 2026Updated 3 weeks ago
- xc deep neural network (XCNN) with a differentiable DFT☆11Jan 19, 2022Updated 4 years ago
- A library of density matrix embedding theory (DMET).☆43Jan 26, 2025Updated last year
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 6 years ago
- Exact evaluation of Wigner 3j, 6j, and 9j symbols, Clebsch-Gordan coefficients, Racah W-coefficients, and Gaunt coefficients in C99.☆15Aug 27, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Example code for a differentiable Numerical Renormalization Group☆10Feb 2, 2022Updated 4 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated 5 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆28Dec 17, 2025Updated 10 months ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- 根据高熵合金成分计算其混合熵、混合焓、原子半径差及价电子浓度的小工具☆20Mar 11, 2022Updated 4 years ago
- Tutorial files for alamode☆16Aug 6, 2024Updated 2 years ago
- A package for density functional approximation using machine learning.☆29Sep 18, 2020Updated 6 years ago