Alternatives and similar repositories for xtb

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

• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆380Updated this week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆280Updated 3 months ago
• plumed / plumed2
  Development version of plumed 2
  ☆461Updated last week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆313Updated this week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆451Updated last month
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆439Updated 2 months ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆380Updated last year
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆368Updated this week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆235Updated 5 years ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated 3 months ago
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆578Updated last week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆400Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆339Updated 2 months ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆234Updated this week
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆442Updated 3 weeks ago
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆368Updated last week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆241Updated 8 months ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆280Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆300Updated last month
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆676Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆374Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆334Updated this week
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆930Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 9 months ago
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆577Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆184Updated 3 weeks ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆279Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆161Updated 3 weeks ago
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆343Updated 3 weeks ago