Alternatives and similar repositories for RAVE

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

• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated 10 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆63Updated 3 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 11 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 11 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆119Updated 3 weeks ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated 2 weeks ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆18Updated 5 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• spiwokv / anncolvar
  Collective variables by artificial neural networks
  ☆10Updated 3 years ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 2 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆44Updated 3 months ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆24Updated 4 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• msultan / SML_CV
  Using supervised machine learning to build collective variables for accelerated sampling
  ☆28Updated 7 years ago
• maccallumlab / martini_openmm
  ☆56Updated 2 years ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆41Updated 2 years ago
• owenvickery / cg2at
  Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
  ☆32Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 weeks ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 2 weeks ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆119Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago