Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
☆19Dec 18, 2020Updated 5 years ago
Alternatives and similar repositories for pbcpy
Users that are interested in pbcpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Real-time TDDFT for Quantum-Espresso☆24Jun 22, 2023Updated 2 years ago
- Pseudopotential Studio☆21May 6, 2021Updated 4 years ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Plug-in to accelerate Quantum ESPRESSO v5 using NVIDIA GPU☆30Feb 23, 2017Updated 9 years ago
- A physics computational framework for python and ipython☆39Jul 11, 2025Updated 9 months 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.
- QE-GIPAW for Quantum-Espresso (official repository)☆40Feb 25, 2026Updated last month
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆66Jan 29, 2020Updated 6 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆47Jun 26, 2025Updated 9 months ago
- Open source graphical interface to various DFT/Quantum chemistry codes☆19Dec 8, 2022Updated 3 years ago
- A collection of modern Fortran utilities☆16Dec 19, 2015Updated 10 years ago
- Script library mainly about chemical physics.☆26Jun 15, 2025Updated 10 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated 10 months ago
- Demystify the undocumented Quantum ESPRESSO input/output☆12Jan 28, 2024Updated 2 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 5 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.
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago
- A LaTeX template for proposals to the U.S. Department of Energy☆15Oct 10, 2023Updated 2 years ago
- Richard Skelton's code for dislocations☆12Jan 23, 2019Updated 7 years ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆90Jan 21, 2020Updated 6 years ago
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 3 years ago
- ☆10Mar 5, 2025Updated last year
- Desktop integration of high performance computing resources☆29Oct 24, 2024Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Aug 23, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A dynamic string data type implementation for C.☆19Aug 4, 2022Updated 3 years ago
- LAttice DYnamic tools☆16Nov 17, 2025Updated 4 months ago
- 该项目需将多个eis数据(包含频率、实部、虚部)汇总到一个excel表格中(每个sheet一份数据),可将多个eis数据批量转化为DRT图谱。☆20Sep 19, 2024Updated last year
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 2 years ago
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 3 years ago
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆21Mar 5, 2023Updated 3 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.☆24Aug 20, 2020Updated 5 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 2 months ago
- ☆22Jun 2, 2024Updated last year
- Python GUI for differential forms☆13Oct 14, 2023Updated 2 years ago
- ☆10Aug 21, 2020Updated 5 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated last year
- This repo contains the benchmarks for Enzyme on GPU's☆11Feb 22, 2026Updated last month