Alternatives and similar repositories for Density-Functional-Theory:

Users that are interested in Density-Functional-Theory are comparing it to the libraries listed below

• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated last month
• aromanro / KKR
  Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
  ☆19Updated 11 months ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆21Updated last year
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆25Updated last year
• kayahans / qmc-dft-python
  Educational code for Density Functional Theory and Quantum Monte Carlo with Python
  ☆18Updated 5 years ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆23Updated 4 years ago
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• west-code-development / West
  WEST code
  ☆19Updated 2 months ago
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆22Updated last year
• janberges / elphmod
  Python modules for electron–phonon models
  ☆29Updated 3 weeks ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆44Updated this week
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 4 years ago
• dceresoli / ce-tddft
  Real-time TDDFT for Quantum-Espresso
  ☆24Updated last year
• hema-ted / pycdft
  ☆31Updated 4 years ago
• romankempt / hetbuilder
  Builds 2D heterostructures via coincidence lattice theory.
  ☆13Updated last year
• tdep-developers / tdep-tutorials
  TDEP Tutorials
  ☆24Updated last month
• whu-maple / tbhcnn
  Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB mo…
  ☆29Updated 2 years ago
• MRHemmati / pythTB
  ☆17Updated 6 years ago
• Asif-Iqbal-Bhatti / Script-to-extract-various-properties-from-VASP-OUTCAR-file
  Scripts to extract various properties from VASP OUTCAR file
  ☆11Updated last year
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆33Updated 6 months ago
• nmardirossian / PySCF_Tutorial
  ☆29Updated 6 years ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• SPARC-X / M-SPARC
  Matlab Simulation Package for Ab-initio Real-space Calculations
  ☆28Updated 2 months ago
• berkelbach-group / pyrho
  a python package for reduced density matrix techniques
  ☆15Updated 4 years ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated 5 months ago
• itamblyn / scripts
  ☆18Updated 6 years ago
• freude / negf
  The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…
  ☆12Updated 5 years ago