Alternatives and similar repositories for crest

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

• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 3 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆216Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆202Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆162Updated last week
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆174Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆172Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆227Updated last month
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆317Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆184Updated 9 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆95Updated last month
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆173Updated 2 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆193Updated last month
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated 2 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆122Updated 3 weeks ago
• Isra3l / ligpargen
  ☆76Updated 11 months ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆283Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆121Updated 2 months ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 6 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆129Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆127Updated 2 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆185Updated 3 weeks ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆174Updated 3 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆235Updated this week
• liyuanhe211 / Solution_for_Every_Gaussian_Error_Message
  Reliable explanation and ways to solve the error messages for the Gaussian quantum chemistry program. This is a per request English trans…
  ☆89Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆206Updated 3 weeks ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆125Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• ricalmang / mechaSVG
  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
  ☆81Updated 4 years ago