Alternatives and similar repositories for TS-tools

Users that are interested in TS-tools are comparing it to the libraries listed below

• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆18Updated 2 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆58Updated 8 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• duartegroup / metallicious
  ☆17Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 11 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated 3 weeks ago
• qcscine / chemoton
  ☆54Updated last month
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated this week
• ekraka / TS-GAN
  ☆12Updated 2 years ago
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆14Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆23Updated 3 weeks ago
• zhaoqy1996 / YARP
  ☆50Updated 3 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆47Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆64Updated 3 weeks ago
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆64Updated last week
• selimsami / qforce
  ☆61Updated 4 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last week
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated 3 weeks ago