Alternatives and similar repositories for stk

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

• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆365Updated this week
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆298Updated 3 weeks ago
• hjkgrp / molSimplify
  molSimplify code
  ☆198Updated this week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆224Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆273Updated last week
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆195Updated 8 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆222Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆161Updated this week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆281Updated 9 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆328Updated last week
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated 4 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆189Updated 2 months ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆169Updated 2 months ago
• lab-cosmo / chemiscope
  An interactive structure/property explorer for materials and molecules
  ☆157Updated last week
• westpa / westpa
  WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
  ☆207Updated 2 weeks ago
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆169Updated this week
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆232Updated last week
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆150Updated last week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆183Updated this week
• ipudu / awesome-molecular-dynamics
  A curated list of awesome Molecular Dynamics libraries, tools and software.
  ☆119Updated 4 years ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆225Updated last week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆213Updated last year
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆256Updated last year
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆248Updated 4 months ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆439Updated last month
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆200Updated last week
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆211Updated 8 months ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆275Updated 2 months ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆236Updated 4 months ago