Alternatives and similar repositories for molSimplify:

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

• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆193Updated 8 months ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆131Updated 4 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 7 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆174Updated 3 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆204Updated last month
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated 11 months ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆123Updated this week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆157Updated 3 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆141Updated 5 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆167Updated last month
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆216Updated last week
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆111Updated this week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆217Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆145Updated last month
• lab-cosmo / chemiscope
  An interactive structure/property explorer for materials and molecules
  ☆137Updated 3 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆98Updated 3 weeks ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆135Updated 4 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• MaginnGroup / PyLAT
  ☆106Updated 2 years ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆102Updated 2 weeks ago
• zotko / xyz2graph
  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
  ☆85Updated 2 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆71Updated 3 weeks ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆137Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆85Updated 4 months ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• Marcello-Sega / pytim
  a python package for the interfacial analysis of molecular simulations
  ☆83Updated this week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• materialsproject / reaction-network
  Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …
  ☆98Updated last week
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆40Updated 2 years ago