Alternatives and similar repositories for AIMNet2

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

• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆127Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 10 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆132Updated 2 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆161Updated 2 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆104Updated 7 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆71Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆64Updated 3 weeks ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆204Updated 2 weeks ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆68Updated 2 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆108Updated 2 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆141Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆58Updated 8 months ago
• isayevlab / aimnetcentral
  ☆43Updated 2 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 6 months ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆95Updated last week
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆84Updated 2 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆186Updated 9 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 3 weeks ago
• Isra3l / ligpargen
  ☆75Updated 11 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆168Updated 2 weeks ago
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated 3 weeks ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆59Updated 2 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆118Updated 3 weeks ago
• bytedance / byteff
  byteff source code
  ☆76Updated 9 months ago