Alternatives and similar repositories for nwchem

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

• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆363Updated last week
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆662Updated 2 weeks ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆367Updated last year
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆365Updated this week
• psi4 / psi4
  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
  ☆1,059Updated this week
• cp2k / cp2k
  Quantum chemistry and solid state physics software package
  ☆950Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆273Updated 2 weeks ago
• Allen-Tildesley / examples
  Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…
  ☆316Updated 2 weeks ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆362Updated 3 weeks ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆184Updated last week
• plumed / plumed2
  Development version of plumed 2
  ☆429Updated this week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆287Updated 2 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆260Updated last week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆435Updated 5 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆236Updated 2 months ago
• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆317Updated last week
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆224Updated last month
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆228Updated 5 years ago
• abinit / abinit
  The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are…
  ☆224Updated this week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆162Updated 2 weeks ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆172Updated 3 months ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆224Updated this week
• evaleev / libint
  Libint: high-performance library for computing Gaussian integrals in quantum mechanics
  ☆244Updated 3 weeks ago
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆325Updated last week
• glotzerlab / hoomd-blue
  Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
  ☆376Updated this week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆253Updated this week
• pyscf / pyscf
  Python module for quantum chemistry
  ☆1,368Updated this week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆342Updated this week
• QMCPACK / qmcpack
  Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic st…
  ☆335Updated this week
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆640Updated last week