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
  ☆178Updated 3 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 11 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆119Updated 3 weeks ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆119Updated last month
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated 2 weeks ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆121Updated 2 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated 2 weeks ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 3 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆101Updated this week
• Isra3l / ligpargen
  ☆71Updated 8 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆76Updated last week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆104Updated this week
• 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
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆155Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• isayevlab / aimnetcentral
  ☆36Updated 3 weeks ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 9 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆44Updated 3 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆59Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆68Updated 2 months ago