Automated discovery of reaction Mechanisms and Kinetics
☆38Oct 30, 2026Updated this week
Alternatives and similar repositories for AutoMeKin
Users that are interested in AutoMeKin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆56Jul 13, 2022Updated 4 years ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆40Updated this week
- ☆68Oct 9, 2025Updated last year
- ☆12Oct 9, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 7 months ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- ☆24May 15, 2026Updated 5 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆18Jul 29, 2024Updated 2 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆20Mar 23, 2026Updated 7 months ago
- Automated reaction pathway search for gas-phase molecules☆64Updated this week
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- ☆13Dec 27, 2025Updated 10 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- UMA – Pysisyphus Interface☆13Oct 2, 2026Updated 3 weeks ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago
- ☆11Oct 16, 2026Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆51Jul 14, 2026Updated 3 months ago
- Automated chemical reaction networking with long-timescale kinetic simulations in Julia☆11Aug 2, 2025Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 8 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆117Oct 24, 2026Updated last week
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- Atom order in one molecule is made to match that in another☆12Nov 2, 2020Updated 5 years ago
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 4 months ago
- ColabReaction☆23Dec 31, 2025Updated 10 months ago
- ☆21Feb 1, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 months ago
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 3 months ago
- automated reaction profile generation☆217Updated this week
- ☆88Oct 9, 2025Updated last year
- ☆14Mar 27, 2026Updated 7 months ago