Alternatives and similar repositories for unixmd:

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

• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆24Updated 3 weeks ago
• evangelistalab / forte
  ☆57Updated this week
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated last week
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 6 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last month
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆38Updated 3 weeks ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 3 years ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆18Updated 3 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 4 months ago
• hema-ted / pycdft
  ☆31Updated 4 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆47Updated 6 months ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• msg-byu / autoGR
  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
  ☆37Updated 8 months ago
• awhite862 / wick
  Symbolic manipulation of operator strings for quantum chemistry
  ☆21Updated 2 years ago
• stochasticGW / stochasticGW
  Open-source stochastic GW software
  ☆13Updated last year
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆22Updated last year
• MatthewRHermes / mrh
  MRH's research code
  ☆23Updated this week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• lab-cosmo / pimd-tutorial
  Inputs and hand-outs for a PIMD tutorial based on i-PI
  ☆13Updated 6 years ago
• rubel75 / fold2Bloch-VASP
  Unfolding the band structure of a supercell obtained with VASP
  ☆25Updated 2 years ago
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆16Updated last month
• Z2PackDev / TBmodels
  A tool for creating and manipulating tight-binding models.
  ☆38Updated last month
• schuurman-group / graci
  General Reference Configuration Interaction package
  ☆14Updated 2 weeks ago
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆23Updated 2 years ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆22Updated 8 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated this week
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆35Updated 2 weeks ago
• smparker / mudslide
  Python implementation of Tully's Fewest Switches Surface Hopping
  ☆18Updated 6 months ago