scripts related to qe
☆28Jan 14, 2022Updated 4 years ago
Alternatives and similar repositories for qe-study
Users that are interested in qe-study are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆14Dec 15, 2025Updated 6 months ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- A Python program for calculating the surface SHG yield for semiconductors.☆21Sep 15, 2025Updated 9 months ago
- A technical guide for pairing CJK and Latin fonts☆13Oct 5, 2021Updated 4 years ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆22May 17, 2024Updated 2 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.
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- Simulation package for constructing model band structures and calculate momentum resolved EEELS (low loss region) on the basis of these☆17Apr 8, 2021Updated 5 years ago
- Docs and examples for Quantum-Espresso☆17May 25, 2017Updated 9 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- to obtain parameters of kp model and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 1271…☆36Jun 10, 2025Updated last year
- ☆16Feb 27, 2020Updated 6 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization☆47Aug 24, 2024Updated last year
- GUI4dft - first free SIESTA oriented GUI☆28Jun 9, 2026Updated 3 weeks ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆190Apr 18, 2026Updated 2 months ago
- Linear Response Method for Calculating U Values in VASP☆32Jul 24, 2025Updated 11 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 5 months ago
- Create☆21Mar 23, 2018Updated 8 years ago
- Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.☆13Jun 15, 2026Updated 2 weeks ago
- ☆20Dec 29, 2024Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- ☆18Dec 5, 2025Updated 6 months ago
- A tool for computing k.p effective Hamiltonians with couplings to external fields including E, B, and epsilon, under given symmetry const…☆18Oct 14, 2022Updated 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.
- python interface to isotropy☆17Aug 12, 2020Updated 5 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Unfolding with quantum computing.☆15Aug 26, 2022Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 3 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆23May 24, 2023Updated 3 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆37Jun 14, 2026Updated 2 weeks ago
- Useful scripts for VASP☆204Dec 28, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Symmetry prediction and knowledge discovery fromX-ray diffraction patterns using an interpretable machine learning approach☆23Dec 11, 2020Updated 5 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Additional code for carrying out neural network modeling of hybrid DFT Hamiltonians (arxiv.org/abs/2302.08221)☆17Aug 29, 2024Updated last year
- The PyTorch implementation of ML framework for predicting band structure, taking an example of graphene nanoribbon systems.☆12Oct 6, 2022Updated 3 years ago
- An open-source framework to treat strongly correlated materials using DMFT.☆64Jun 12, 2026Updated 3 weeks ago
- Python package for Moiré EXciton calculations☆15Aug 22, 2025Updated 10 months ago