Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
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Jan 21, 2020 - Python
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quantum-espresso
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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.
python sqlite molecular-dynamics lammps preprocessing quantum-espresso polynomial-regression cp2k multivariate-regression radial-basis-function kernel-regression postprocessing radial-distribution-function ase parameter-sweep kernel-ridge-regression quasi-harmonic-approximation cpmd radial-pair-correlation-function
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May 20, 2025 - Python
A toolbox for quickly build inputs and analyze results of DFT codes
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Aug 23, 2023 - Python
Python modules for electron–phonon models
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Jun 29, 2025 - Python
Interatomic potential creating using DFT training data.
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Oct 20, 2019 - Python
Open source graphical interface to various DFT/Quantum chemistry codes
dft graphical-interface density-functional-theory nwchem quantum-chemistry quantum-espresso abinit exciting feff
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Dec 8, 2022 - Python
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
python science chemistry physics quantum-espresso grids material-science periodic-boundary-conditions
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Dec 18, 2020 - Python
Python scripts to postprocess Quantum Espresso calclations.
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Mar 21, 2020 - Python
Materials informatics framework for ab initio data repositories
materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso
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Aug 16, 2022 - Python
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
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Aug 15, 2025 - Python
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
python bash density-functional-theory computational-chemistry solid-state-physics quantum-espresso xcrysden
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Nov 19, 2023 - Python
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
density-functional-theory quantum-espresso pseudopotentials norm-conversing local-density-approximation
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Apr 14, 2022 - Python
Python Interface for Quantum Espresso and EPW codes.
python electron-phonon jupyterlab preprocessing quantum-espresso qe postprocessing high-throughput-computing epw
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Apr 9, 2025 - Python
Personal blog
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Aug 9, 2025 - Python
Dash docset generator for Quantum ESPRESSO.
quantum-mechanics api-documentation documentation-tool quantum-chemistry dash-docset quantum-espresso quantum-espresso-suite
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Sep 27, 2024 - Python
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.
python linux open-source chemistry free-software quantum-chemistry openbabel quantum-espresso nmr-spectroscopy ssnmr quantum-chemistry-packages
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Oct 28, 2021 - Python
Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals
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Jul 4, 2025 - Python
Epwtools: a toolkit for pre-processing and post-processing EPW calculations
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Mar 2, 2021 - Python
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