Python-based plane wave density functional theory code for educational purposes
☆34Jul 23, 2026Updated this week
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.☆23Updated this week
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 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 2 weeks ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 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 7 months ago
- Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)☆13Mar 27, 2026Updated 3 months ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆21Jul 12, 2026Updated 2 weeks ago
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- ☆18Jun 20, 2026Updated last month
- Python bindings for TBLIS☆19Mar 9, 2026Updated 4 months ago
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- A library of density matrix embedding theory (DMET).☆43Jan 26, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Plane wave density functional theory using Julia programming language☆121Jul 16, 2026Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 3 months ago
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆21Mar 29, 2019Updated 7 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 4 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆27Dec 17, 2025Updated 7 months ago
- 收集了一些计算化学相关的推荐资料。☆34Dec 31, 2024Updated last year
- A phonon irreducible representations calculator☆24Apr 11, 2024Updated 2 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆116Updated this week
- Converts the VASP WAVECAR to UNK files for wannier90.☆25Jun 9, 2020Updated 6 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.
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated 2 months ago
- ☆15Nov 29, 2023Updated 2 years ago
- V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.☆26Aug 20, 2020Updated 5 years ago
- Deep Potential Evolution Accelerator☆35Jul 7, 2026Updated 2 weeks ago
- Tutorial files for alamode☆15Aug 6, 2024Updated last year
- ☆25Nov 5, 2025Updated 8 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆52Nov 6, 2025Updated 8 months ago
- A package for density functional approximation using machine learning.☆28Sep 18, 2020Updated 5 years ago
- Post-data processing for ShengBTE☆17Nov 8, 2025Updated 8 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.
- ☆129Jul 7, 2026Updated 2 weeks 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☆19Mar 11, 2022Updated 4 years ago
- Forward mode laplacian implemented in JAX tracer☆32Jan 7, 2026Updated 6 months ago
- A Python package for analyzing the Hofstadter model.☆23Jun 21, 2026Updated last month
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆18Nov 7, 2025Updated 8 months ago
- Esercitazioni DFT con quantum espresso☆15Jun 4, 2024Updated 2 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago