Alternatives and similar repositories for ase-espresso

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

• gVallverdu / bandstructureplots
  Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.
  ☆46Updated 7 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated last week
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆69Updated 2 weeks ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆87Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆66Updated 4 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆136Updated 2 months ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• QEF / q-e_old
  Official mirror of Quantum ESPRESSO
  ☆48Updated 7 years ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆43Updated last year
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated last year
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆51Updated this week
• MTD-group / Fermi-Surface
  VASP subtool to draw Fermi-Surface; creates input file for Xcrysden
  ☆37Updated 2 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 11 months ago
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆121Updated last week
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 2 weeks ago
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆100Updated 10 months ago
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 7 years ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated 2 months ago
• henniggroup / MPInterfaces
  Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…
  ☆75Updated last year
• hungpham2017 / mcu
  Modeling and Crystallographic Utilities
  ☆50Updated 2 years ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆127Updated 7 months ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• dalcorso / thermo_pw
  Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
  ☆53Updated this week
• vasp-dev / py4vasp
  Python interface for VASP
  ☆83Updated this week
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 3 years ago
• lucydot / effmass
  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
  ☆80Updated 3 weeks ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆181Updated last week
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 3 months ago