AutoTST: A framework to perform automated transition state theory calculations
☆44Apr 27, 2026Updated this week
Alternatives and similar repositories for AutoTST
Users that are interested in AutoTST are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ARC - Automatic Rate Calculator☆48Updated this week
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Apr 18, 2026Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆54May 23, 2024Updated last year
- The database of chemical parameters used with Reaction Mechanism Generator☆121Apr 22, 2026Updated last week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Django-powered website for Reaction Mechanism Generator (RMG)☆22Mar 30, 2026Updated 3 weeks ago
- Automated reaction pathway search for gas-phase molecules☆60Mar 26, 2026Updated last month
- The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms☆92Mar 4, 2026Updated last month
- Principal Interacting Orbital☆17Jul 19, 2022Updated 3 years ago
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated last year
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 10 months ago
- Python version of the amazing Reaction Mechanism Generator (RMG).☆511Updated this week
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- automated reaction profile generation☆203Mar 10, 2026Updated last month
- 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.
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated 2 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 6 months ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Automated discovery of reaction Mechanisms and Kinetics☆33Apr 14, 2026Updated 2 weeks ago
- ☆12Sep 9, 2020Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆75May 11, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A Python software package for saddle point optimization and minimization of atomic systems.☆149Mar 28, 2026Updated last month
- ☆53Jul 13, 2022Updated 3 years ago
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆19Jan 18, 2024Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆21May 24, 2023Updated 2 years ago
- ☆24Oct 9, 2025Updated 6 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated 2 years ago
- ☆60Oct 9, 2025Updated 6 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆74Aug 15, 2024Updated last year