☆19Aug 10, 2023Updated 3 years ago
Alternatives and similar repositories for postqe
Users that are interested in postqe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17May 29, 2024Updated 2 years ago
- Full data of our published papers☆12Oct 11, 2018Updated 8 years ago
- Python tools for Quantum ESPRESSO☆43May 29, 2026Updated 5 months ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆20Jul 1, 2024Updated 2 years ago
- Finite-size corrections of defect energy levels involving ionic polarization☆11Oct 20, 2022Updated 4 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.
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 3 years ago
- ase interface for Quantum Espresso☆70Feb 22, 2020Updated 6 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Jan 26, 2024Updated 2 years ago
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆68Jan 29, 2020Updated 6 years ago
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 9 years ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- Tight-Binding Modeling for Materials at Mesoscale☆14Jan 19, 2018Updated 8 years ago
- A fast and generic hybridization-expansion solver. Supported by the Flatiron Institute.☆23Oct 16, 2026Updated 2 weeks ago
- Official mirror of Quantum ESPRESSO☆49Jan 27, 2018Updated 8 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Oct 23, 2026Updated last week
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆20Dec 31, 2025Updated 10 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24Sep 22, 2026Updated last month
- ☆83Oct 18, 2026Updated last week
- Some VASP scripts☆12Oct 9, 2012Updated 14 years ago
- Quantum Visualization Interacting Toolkit for Ab-initio Simulations☆83Jul 13, 2026Updated 3 months ago
- ☆25Jun 24, 2019Updated 7 years 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.
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Mar 7, 2021Updated 5 years ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- ☆10Dec 27, 2018Updated 7 years ago
- Real-time TDDFT for Quantum-Espresso☆26Aug 31, 2026Updated 2 months ago
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 9 years ago
- A python package of utils for DFT, Tight binding, etc.☆16Nov 21, 2025Updated 11 months ago
- python scripts useful to users of computational chemistry software☆46Jun 8, 2022Updated 4 years ago
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆17May 9, 2019Updated 7 years 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.
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆21Feb 23, 2026Updated 8 months ago
- ☆33Jul 26, 2020Updated 6 years ago
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated 2 months ago
- Density matrix embedding theory for periodic systems☆19Dec 3, 2021Updated 4 years ago
- Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative …☆12Feb 27, 2021Updated 5 years ago