Alternatives and similar repositories for T3

Users that are interested in T3 are comparing it to the libraries listed below

• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated this week
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• NREL / m2p
  ☆30Updated 10 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆71Updated 3 weeks ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆16Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆36Updated 11 months ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆56Updated last month
• zhaoqy1996 / YARP
  ☆46Updated 2 years ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆63Updated 2 weeks ago
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆64Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆37Updated last week
• TUHH-TVT / openCOSMO-RS_cpp
  ☆17Updated 2 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆58Updated last month
• selimsami / qforce
  ☆60Updated 2 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• qcscine / chemoton
  ☆50Updated 10 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆35Updated 4 years ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆62Updated this week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated 2 months ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated 4 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆20Updated 9 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆23Updated 3 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆76Updated last week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆80Updated last week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆68Updated 4 years ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆49Updated last week