Automated discovery of reaction Mechanisms and Kinetics
☆35Jul 24, 2026Updated last month
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:
- ☆55Jul 13, 2022Updated 4 years ago
- code for ZStruct-2☆17Aug 31, 2024Updated 2 years ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆35Aug 20, 2026Updated last week
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- ☆67Oct 9, 2025Updated 10 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆17Mar 29, 2026Updated 5 months ago
- ☆12Oct 9, 2025Updated 10 months ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and t…☆19Mar 23, 2026Updated 5 months ago
- Automated reaction pathway search for gas-phase molecules☆62Updated this week
- ☆21Feb 1, 2025Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆106Aug 24, 2026Updated last week
- ☆14Mar 27, 2026Updated 5 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆22Nov 29, 2021Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆32Apr 9, 2025Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- Depiction of Potential Energy Surfaces☆18Aug 23, 2026Updated last week
- Machine learning force field method on transition state searching in Catalyst☆15Sep 5, 2025Updated 11 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆49Aug 12, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AutoTST: A framework to perform automated transition state theory calculations☆51Jul 14, 2026Updated last month
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆88Jul 7, 2026Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆176Jul 13, 2026Updated last month
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- code for single-ended and double-ended molecular GSM☆68Jun 30, 2026Updated 2 months ago
- ColabReaction☆18Dec 31, 2025Updated 8 months ago
- Mol-Opt: a toolbox for molecular design☆23Apr 15, 2024Updated 2 years ago
- ☆10Mar 5, 2025Updated last year
- Documentation and development website for Avogadro2☆17Updated this week
- 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.
- ARC - Automatic Rate Calculator☆51Updated this week
- Thermal and photochemical reaction path optimization and discovery☆80Aug 13, 2026Updated 2 weeks ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Jul 22, 2026Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆133Feb 11, 2026Updated 6 months ago
- TChem - A Software Toolkit for the Analysis of Complex Kinetic Models☆71Aug 29, 2025Updated last year
- 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 9 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated 2 weeks ago