droundy / deft

Related projects ⓘ

Alternatives and complementary repositories for deft

• nbwilding / DFT
  A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…
  ☆16Updated 6 years ago
• brandongc / lfdft
  Density Functional Theory with Finite Difference and Lagrange Function Basis Sets
  ☆14Updated 9 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated 3 weeks ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆39Updated 6 months ago
• QEF / q-e_schrodinger
  Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
  ☆19Updated 4 months ago
• hema-ted / pycdft
  ☆31Updated 4 years ago
• f-fathurrahman / ffr-PWDFT
  A poor man's density functional theory program
  ☆13Updated 2 weeks ago
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆47Updated this week
• xiangrufan / DFTfun_A_density_functional_theory_solver
  A matlab implementation of density functional theory, for demonstrative purpose
  ☆21Updated 7 years ago
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆30Updated last year
• lanl / LATTE
  Developer repository for the LATTE code
  ☆40Updated 11 months ago
• aakunitsa / GW-approximation
  Reference implementation of GW
  ☆13Updated 5 years ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• vossjo / ase-espresso
  ase interface for Quantum Espresso
  ☆65Updated 4 years ago
• Atomistica / atomistica
  Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
  ☆84Updated 6 months ago
• jkitchin / python-reaxff
  python wrappers for generating training files for the ReaxFF code
  ☆23Updated 10 years ago
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆30Updated 2 weeks ago
• ashtonmv / twod_materials
  High throughput workflow tools for characterizing 2D materials in VASP.
  ☆21Updated last year
• materialsvirtuallab / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆33Updated 2 years ago
• LLNL / qball
  Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…
  ☆45Updated 9 months ago
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆88Updated 3 weeks ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆83Updated this week
• bjmorgan / VASP-Utilities
  A collection of command line utilities for manipulating VASP input / outpu
  ☆24Updated 2 years ago
• ifilot / dftcxx
  C++ based DFT program for educational purposes
  ☆56Updated last year
• janberges / elphmod
  Python modules for electron–phonon models
  ☆29Updated last week
• votca / xtp
  GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…
  ☆29Updated 3 years ago
• igor-1982 / xDH4Gau
  A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)
  ☆14Updated 2 years ago
• abinit / pseudo_dojo
  Python framework for generating and validating pseudo potentials
  ☆41Updated last year
• jarvist / Julia-Phonons
  Julia codes to play with Phonons
  ☆22Updated 6 years ago
• dftlibs / xcfun
  XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
  ☆58Updated last year