Alternatives and similar repositories for Aaron

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

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆18Updated 4 years ago
• lijikun / orca-linux-deployment
  Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
  ☆17Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆13Updated 4 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• mcsorkun / Conformer-Search
  A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
  ☆12Updated 5 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• qcscine / swoose
  ☆14Updated 2 weeks ago
• cgrambow / AutomaticReactionDiscovery
  Using quantum chemical computation to find important reactions without requiring human intuition.
  ☆18Updated 7 years ago
• calpolyccg / MDSAPT
  SAPT energy calculator built using MDAnalysis and Psi4
  ☆15Updated 5 months ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• grimme-lab / QCxMS2
  Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
  ☆21Updated last month
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆10Updated last year
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• qcscine / puffin
  ☆12Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 3 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• paduagroup / clandpol
  Polarisable force field for ionic liquids
  ☆16Updated 11 months ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 5 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆13Updated 3 years ago
• insilichem / garleek
  QM/MM interfacing in Python
  ☆10Updated 6 years ago