Python-based plane wave density functional theory code for educational purposes
☆34Jun 18, 2026Updated 2 weeks 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:
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- 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 6 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆39Mar 19, 2026Updated 3 months ago
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆21Mar 29, 2019Updated 7 years ago
- ☆19Apr 30, 2026Updated 2 months ago
- 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.
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 2 years ago
- ☆25Nov 5, 2025Updated 8 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆52Nov 6, 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
- Pythonic electronic structure theory.☆23Jun 23, 2026Updated last week
- A library of density matrix embedding theory (DMET).☆41Jan 26, 2025Updated last year
- ☆17Jun 20, 2026Updated 2 weeks ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- CATBench, the Intel Cache Allocation Technology benchmarking suite described in our tech report, "Simple Cache Partitioning for Networked…☆12Oct 6, 2017Updated 8 years ago
- 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.
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Jun 3, 2026Updated last month
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Feb 13, 2024Updated 2 years ago
- ☆70Jun 15, 2025Updated last year
- Computational Fluid Dynamics framework for heterogeneous reacting flows☆35Sep 15, 2024Updated last year
- A data-driven method combining symbolic regression and compressed sensing toward accurate & interpretable models.☆23Sep 9, 2021Updated 4 years ago
- Mathematical Introduction to Electronic Structure Theory☆50Dec 21, 2018Updated 7 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆115Updated this week
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- This is a mirror repository of gpu4pyscf. Please refer to https://github.com/pyscf/gpu4pyscf for the latest development.☆17Jun 26, 2026Updated last 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.
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- WEST code☆33Mar 3, 2026Updated 4 months ago
- MultiResolution Chemistry☆44Jun 24, 2026Updated last week
- 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
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 4 months ago
- ☆19May 13, 2026Updated last month
- Examples from Intel Fortran coarray tutorial☆14May 24, 2021Updated 5 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated last year
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- protein embedding project☆12May 3, 2018Updated 8 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- SUEWS that speaks Python☆13Feb 18, 2023Updated 3 years ago
- Theoretical ROVibrational Energies: A variational program for accurate nuclear motion calculations☆18Jun 1, 2026Updated last month