Alternatives and similar repositories for AIMNet2

Users that are interested in AIMNet2 are comparing it to the libraries listed below

• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆182Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆135Updated 2 weeks ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆48Updated 8 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆129Updated this week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆125Updated 3 weeks ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆140Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆181Updated 5 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 5 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆161Updated this week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆124Updated 3 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆113Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated 2 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆82Updated last month
• isayevlab / aimnetcentral
  ☆41Updated last month
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆66Updated 3 weeks ago
• Isra3l / ligpargen
  ☆74Updated 10 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆222Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆184Updated 8 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆107Updated last month
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 11 months ago
• bytedance / byteff
  byteff source code
  ☆76Updated 7 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆151Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 2 weeks ago