droundy / deft

Related projects: ⓘ

• 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 5 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated last month
• jkitchin / python-reaxff
  python wrappers for generating training files for the ReaxFF code
  ☆23Updated 10 years ago
• Atomistica / atomistica
  Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
  ☆84Updated 4 months ago
• thynnine / pysic
  Python library for advanced atomistic simulations
  ☆23Updated 7 years ago
• space-group-research / mpmc
  A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models
  ☆46Updated 8 months ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆36Updated 4 months 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…
  ☆46Updated this week
• scafacos / scafacos
  ScaFaCoS library for Fast Coulomb Solvers
  ☆26Updated 2 years ago
• abinit / pseudo_dojo
  Python framework for generating and validating pseudo potentials
  ☆41Updated 10 months ago
• liresearchgroup / chronusq_public
  ☆23Updated this week
• certik / dftatom
  Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
  ☆71Updated 10 months ago
• WMD-group / Crystal_structures
  A collection of crystal structures from first-principles simulations
  ☆22Updated 4 years ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆75Updated this week
• f-fathurrahman / ffr-PWDFT
  A poor man's density functional theory program
  ☆13Updated last week
• usnistgov / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆21Updated 4 months ago
• 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 2 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
• DallasTrinkle / Onsager
  Onsager coefficients for interstitial and vacancy-mediated diffusion
  ☆10Updated 3 weeks ago
• libmbd / libmbd
  Many-body dispersion library
  ☆51Updated last week
• bjmorgan / VASP-Utilities
  A collection of command line utilities for manipulating VASP input / outpu
  ☆24Updated 2 years ago
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and partic…
  ☆32Updated this week
• lanl / LATTE
  Developer repository for the LATTE code
  ☆40Updated 9 months 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 7 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated 9 months ago
• dftbplus / skpar
  ☆10Updated last year
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆73Updated last month
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆32Updated last year
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆86Updated 2 weeks ago
• potfit / potfit
  potfit force-matching code
  ☆33Updated 7 months ago