Alternatives and similar repositories for SciCompforChemists

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

• ML4chemArg / Intro-to-Machine-Learning-in-Chemistry
  ☆112Updated 4 years ago
• ipudu / awesome-molecular-dynamics
  A curated list of awesome Molecular Dynamics libraries, tools and software.
  ☆125Updated 4 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆111Updated 3 months ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆293Updated 2 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆210Updated last week
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆153Updated 2 months ago
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆241Updated 5 years ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆445Updated last month
• erik-menke / AnalyticalProjects
  A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
  ☆54Updated 3 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆223Updated 2 weeks ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆281Updated last month
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆182Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆167Updated this week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆388Updated this week
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆160Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆232Updated 2 weeks ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆208Updated last week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆180Updated last week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆236Updated this week
• duartegroup / autodE
  automated reaction profile generation
  ☆196Updated 3 weeks ago
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆339Updated 2 weeks ago
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆317Updated this week
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆292Updated 3 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆216Updated last month
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆171Updated 2 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆158Updated last week
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆179Updated 6 months ago
• Abravene / Python-Notebooks-for-Physical-Chemistry
  Interactive Python Notebooks for Physical Chemistry
  ☆31Updated 2 years ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆386Updated 2 years ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆313Updated last month