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
  ☆32Updated 3 years ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 4 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆116Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆42Updated last year
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated last month
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 8 months ago
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• erikkjellgren / SlowQuant
  ☆47Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated 2 months ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆40Updated last month
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆19Updated 4 years ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆24Updated 2 years ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆34Updated last week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆31Updated 6 months ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆110Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 8 months ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 8 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆55Updated this week
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last month
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆70Updated 4 months ago
• aromanro / HartreeFock
  A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…
  ☆63Updated last year
• sunqm / py-qc-book
  ☆35Updated last year
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆22Updated 10 months ago
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆10Updated 5 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 3 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆37Updated last week
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago
• hungpham2017 / pyWannier90
  A Wannier90 python interface for VASP and PySCF
  ☆40Updated last year