Alternatives and similar repositories for autoDIAS

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

• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• lcmd-epfl / cell2mol
  ☆26Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• duartegroup / metallicious
  ☆17Updated last year
• 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
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• WilmerLab / mofun
  ☆24Updated 2 years ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆21Updated 7 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 3 years ago
• duartegroup / resources
  References, presentations and other resources
  ☆15Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated last year
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated 11 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated 2 weeks ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 4 months ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆15Updated last month
• ekraka / TS-GAN
  ☆12Updated 2 years ago