Topic: quantum-espresso Goto Github
Some thing interesting about quantum-espresso
Some thing interesting about quantum-espresso
quantum-espresso,Calculation of properties of metals, Silicon and Graphenes, using density function theory in Quantum Espresso
User: 28shambhavi
quantum-espresso,AiiDAlab App for Quantum ESPRESSO
Organization: aiidalab
Home Page: https://aiidalab-qe.readthedocs.io/
quantum-espresso,The official AiiDA plugin for Quantum ESPRESSO
Organization: aiidateam
Home Page: https://aiida-quantumespresso.readthedocs.io
quantum-espresso,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
User: alesgenova
quantum-espresso,BandUP: Band Unfolding code for Plane-wave based calculations
Organization: band-unfolding
Home Page: http://www.ifm.liu.se/theomod/compphys/band-unfolding
quantum-espresso,Dash docset generator for Quantum ESPRESSO.
User: chazeon
Home Page: https://chazeon.github.io/qe-docset/
quantum-espresso,Python Interface for Quantum Espresso and EPW codes.
User: condmatr
quantum-espresso,Interatomic potential creating using DFT training data.
User: costrouc
Home Page: https://chrisostrouchov.com/dftfit
quantum-espresso,A library of ultrasoft and PAW pseudopotentials
User: dalcorso
Home Page: https://dalcorso.github.io/pslibrary
quantum-espresso,Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
User: dalcorso
Home Page: http://dalcorso.github.io/thermo_pw
quantum-espresso,Real-time TDDFT for Quantum-Espresso
User: dceresoli
quantum-espresso,QE-GIPAW for Quantum-Espresso (official repository)
User: dceresoli
quantum-espresso,pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
User: elcorto
Home Page: https://elcorto.github.io/pwtools
quantum-espresso,Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
Organization: epfl-theos
Home Page: https://koopmans-functionals.org
quantum-espresso,A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.
User: fermi-dirac
quantum-espresso,GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
User: fspiga
quantum-espresso,High-Performance configuration patterns and recipes.
User: hfp
quantum-espresso,Python modules for electron–phonon models
User: janberges
Home Page: https://janberges.github.io/elphmod
quantum-espresso,Open source graphical interface to various DFT/Quantum chemistry codes
User: jannickweisshaupt
quantum-espresso,A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
User: jeffrichardchemistry
quantum-espresso,A code for evolutionary optimization of PAW datasets especially for high-pressure applications
Organization: mineralscloud
Home Page: https://www.sciencedirect.com/science/article/pii/S0010465518301826
quantum-espresso,Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Organization: mineralscloud
Home Page: https://mineralscloud.github.io/Express.jl/
quantum-espresso,Demystify the undocumented Quantum ESPRESSO input/output
Organization: mineralscloud
quantum-espresso,Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
Organization: mineralscloud
Home Page: https://mineralscloud.github.io/QuantumESPRESSOBase.jl/
quantum-espresso,
User: mxz2013
quantum-espresso,This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.
User: nguyen-group
Home Page: https://doi.org/10.1201/9781003290964
quantum-espresso,A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
User: nguyen-group
Home Page: https://doi.org/10.1016/j.cpc.2023.108967
quantum-espresso,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
quantum-espresso,A toolbox for quickly build inputs and analyze results of DFT codes
User: pipidog
quantum-espresso,Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
User: pipidog
quantum-espresso,Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
User: pranabdas
Home Page: https://pranabdas.github.io/espresso/
quantum-espresso,quantum espresso interface for pyiron based on ase
Organization: pyiron-dev
quantum-espresso,Interfaces for atomistic simulation codes and workflows
Organization: pyiron
Home Page: https://atomistics.readthedocs.io/
quantum-espresso,Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
Organization: qef
quantum-espresso,Quantum Visualization Interacting Toolkit for Ab-initio Simulations
Organization: quantumvitas
Home Page: https://www.quantumvitas.org
quantum-espresso,Scripts for Quantum Espresso Automation
User: rajeshprasanth
quantum-espresso,Python scripts to postprocess Quantum Espresso calclations.
User: rashidrafeek
quantum-espresso,generates xsf-format files from lobster 3D-wavefunctions files
User: rnels12
quantum-espresso,An interface for ELK-Wannier90 calculations
User: rohkeaid
quantum-espresso, Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.
User: rpadhikari
quantum-espresso,This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
User: sedaoturak
Home Page: https://www.quantum-espresso.org/
quantum-espresso,Visualization and editing of periodic molecular structure files.
User: sgsaenger
Home Page: https://sgsaenger.github.io/vipster
quantum-espresso,A curated list of delightful Quantum ESPRESSO resources and tools
User: sorousht
quantum-espresso,Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).
User: superstar54
Home Page: https://xespresso.readthedocs.io/en/latest/
quantum-espresso,
User: thepranab
quantum-espresso,BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
User: tilaskabengele
Home Page: https://tilaskabengele.github.io/BiCrystal/
quantum-espresso,Materials informatics framework for ab initio data repositories
Organization: tilde-lab
Home Page: https://db.tilde.pro
quantum-espresso,Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files
User: twhughes
quantum-espresso,Epwtools: a toolkit for pre-processing and post-processing EPW calculations
User: yw-fang
quantum-espresso,Compatible with Quantum Espresso-5.4.0.
User: yw-fang
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.