Alternatives and similar repositories for community

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

• deepmodeling / rid-kit
  Reinforced dynamics
  ☆52Updated 10 months ago
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 5 years ago
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆117Updated 9 months ago
• youliangzhu / pygamd-v1
  ☆48Updated 6 months ago
• deepmodeling / dflow
  Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…
  ☆79Updated 2 weeks ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆41Updated 5 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆131Updated last month
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆41Updated 3 years ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆187Updated 3 weeks ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 4 years ago
• samuelymei / freeenergy
  ☆45Updated 3 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆90Updated 2 years ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆98Updated last week
• deepmodeling / tutorials
  Tutorials for DeepModeling projects.
  ☆15Updated 10 months ago
• kolmank / interfaceff2gro
  A python script to prepare GROMACS input files using INTERFACE forcefield
  ☆27Updated 3 years ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆29Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆68Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆73Updated last year
• Isra3l / ligpargen
  ☆79Updated last year
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated last week
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆111Updated 3 months ago
• cc-ats / mlp_tutorial
  ☆32Updated 2 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆85Updated 4 years ago
• zhangylch / REANN
  ☆63Updated last year
• ipudu / awesome-molecular-dynamics
  A curated list of awesome Molecular Dynamics libraries, tools and software.
  ☆125Updated 4 years ago
• mssm-labmmol / pypolybuilder
  ☆28Updated 3 years ago
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated this week
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated 3 weeks ago