Alternatives and similar repositories for ase-espresso

Users that are interested in ase-espresso are comparing it to the libraries listed below

• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 11 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆72Updated 8 months ago
• gVallverdu / bandstructureplots
  Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.
  ☆46Updated 7 years ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆100Updated last week
• henniggroup / MPInterfaces
  Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…
  ☆76Updated last year
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆20Updated 5 years ago
• QEF / q-e_old
  Official mirror of Quantum ESPRESSO
  ☆48Updated 7 years ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆39Updated 9 years ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆113Updated this week
• JohnKendrick / PDielec
  PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra
  ☆14Updated last month
• Quantum-Dynamics-Hub / libra-code
  ☆53Updated this week
• UppASD / UppASD
  The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.
  ☆95Updated last week
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆148Updated this week
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆66Updated 7 years ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆89Updated last week
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆133Updated last week
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆92Updated 3 years ago
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆103Updated last year
• BerkeleyGW / BGWpy
  BerkeleyGW python
  ☆32Updated 4 years ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated 2 years ago
• mailhexu / TB2J
  a python package for computing magnetic interaction parameters
  ☆90Updated this week
• phonopy / phono3py
  A simulation package of phonon-phonon interaction related properties
  ☆154Updated last week
• Z2PackDev / TBmodels
  A tool for creating and manipulating tight-binding models.
  ☆41Updated 10 months ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 4 months ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last month
• aiidateam / qe-tools
  Python tools for Quantum ESPRESSO
  ☆37Updated 3 months ago
• materialsproject / pymatgen-db
  Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…
  ☆51Updated 2 weeks ago
• prisms-center / CASMcode
  First-principles statistical mechanical software for the study of multi-component crystalline solids
  ☆124Updated 2 years ago
• skmin-lab / unixmd
  ☆23Updated 3 weeks ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆34Updated 4 years ago