Alternatives and similar repositories for crest:

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

• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆142Updated 6 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆194Updated 9 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆208Updated 3 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆176Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆140Updated 2 weeks ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆113Updated last week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆165Updated last month
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆251Updated this week
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆104Updated last month
• hjkgrp / molSimplify
  molSimplify code
  ☆183Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆173Updated last month
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• ricalmang / mechaSVG
  Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
  ☆76Updated 3 years ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆631Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆167Updated last month
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆138Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆72Updated 2 weeks ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 3 weeks ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆108Updated 2 weeks ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆117Updated last week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆125Updated 10 months ago
• 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…
  ☆73Updated last year
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆91Updated 5 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 8 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 2 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆234Updated last week
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆171Updated 5 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆74Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆98Updated last week