Alternatives and similar repositories for cgnet

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

• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆105Updated 8 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆139Updated 2 weeks ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆73Updated last week
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 6 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 3 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated this week
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆133Updated this week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆110Updated last month
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆130Updated 3 years ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆105Updated 8 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 3 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 2 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆104Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆91Updated 9 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated last month
• maccallumlab / martini_openmm
  ☆62Updated last month
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆35Updated 5 months ago