Alternatives and similar repositories for molSimplify

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

• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆151Updated 2 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆190Updated 2 weeks ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆126Updated 2 weeks ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆171Updated 3 weeks ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆277Updated 3 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆186Updated 3 weeks ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆114Updated last week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆222Updated 3 weeks ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆125Updated 3 years ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆168Updated 3 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Neural Network Models for chemistry
  ☆171Updated last month
• isayevlab / AIMNet2
  ☆153Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 5 months ago
• Isra3l / ligpargen
  ☆75Updated 10 months ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated this week
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated 3 weeks ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆166Updated 3 weeks ago
• grimme-lab / xtb-python
  Python API for the extended tight binding program package
  ☆119Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆154Updated 2 weeks ago
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 4 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆93Updated this week
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆123Updated 2 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated last week