Alternatives and similar repositories for DFT

Users that are interested in DFT are comparing it to the libraries listed below

• marykcoe / cDFT_Package
  A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…
  ☆26Updated 3 years ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated last year
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆69Updated last month
• jimlutsko / classicalDFT
  ☆9Updated last month
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated last month
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆42Updated last year
• rohskopf / modecode
  Massively parallel vibrational mode calculator.
  ☆23Updated 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…
  ☆42Updated 6 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆25Updated this week
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆91Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 3 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆18Updated 3 weeks ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆109Updated this week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆52Updated 7 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 7 months ago
• pace-neutrons / Euphonic
  Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…
  ☆37Updated last month
• nmardirossian / PySCF_Tutorial
  ☆30Updated 7 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated this week
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆21Updated this week
• i-pi / tutorials-schools
  ☆17Updated 4 years ago
• henriasv / lammps-logfile
  Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
  ☆63Updated 3 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆84Updated last week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 3 years ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆134Updated 2 years ago
• hungpham2017 / pyWannier90
  A Wannier90 python interface for VASP and PySCF
  ☆38Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• skmin-lab / unixmd
  ☆23Updated last week
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago