Alternatives and similar repositories for xtb:

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

• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆239Updated this week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆282Updated last month
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆428Updated 4 months ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆361Updated last year
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆355Updated 2 weeks ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆357Updated this week
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆538Updated last week
• plumed / plumed2
  Development version of plumed 2
  ☆420Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆260Updated 3 weeks ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated last month
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆179Updated last week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆220Updated this week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆339Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆256Updated last week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆358Updated this week
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆335Updated this week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆168Updated 2 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆196Updated 10 months ago
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆317Updated 3 weeks ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆286Updated last week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆226Updated 5 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆170Updated 2 months ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆209Updated this week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated last year
• CederGroupHub / chgnet
  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
  ☆298Updated last week
• duartegroup / autodE
  automated reaction profile generation
  ☆178Updated 2 months ago
• mdtraj / mdtraj
  An open library for the analysis of molecular dynamics trajectories
  ☆634Updated this week
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆285Updated this week
• ParmEd / ParmEd
  Parameter/topology editor and molecular simulator
  ☆416Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆146Updated last month