☆24Oct 9, 2025Updated 4 months ago
Alternatives and similar repositories for readuct
Users that are interested in readuct are comparing it to the libraries listed below
Sorting:
- ☆12Oct 9, 2025Updated 4 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- ☆87Oct 9, 2025Updated 4 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 3 months ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- code for ZStruct-2☆14Aug 31, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 6 months ago
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Jan 18, 2024Updated 2 years ago
- ☆16Sep 30, 2024Updated last year
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- Thermal and photochemical reaction path optimization and discovery☆72May 11, 2024Updated last year
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated last month
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆135Jan 19, 2026Updated last month
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- ☆10Feb 25, 2026Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 9 months ago
- ☆21Dec 1, 2025Updated 3 months ago
- ☆28Nov 4, 2024Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 4 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- A wrapper for Multiwfn (Linux) written in bash.☆10Sep 10, 2019Updated 6 years ago
- MLP training for molecular systems☆57Feb 24, 2026Updated last week
- Automated discovery of reaction Mechanisms and Kinetics☆31Feb 10, 2026Updated 3 weeks ago
- ☆59Oct 9, 2025Updated 4 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year