Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
☆23Nov 12, 2024Updated last year
Alternatives and similar repositories for amuse
Users that are interested in amuse are comparing it to the libraries listed below
Sorting:
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 4 months ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆56Feb 13, 2026Updated 2 weeks ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Feb 1, 2026Updated last month
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated last month
- 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
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Chemical intuition for surface science in a package.☆54Feb 25, 2026Updated last week
- ☆15Feb 5, 2025Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last week
- ☆28Nov 4, 2024Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- ☆59Oct 9, 2025Updated 4 months ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆10Oct 19, 2023Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Feb 5, 2026Updated 3 weeks ago
- Zeolite Simulation Environment☆23Oct 14, 2025Updated 4 months ago
- ☆22Dec 10, 2024Updated last year
- ☆77Apr 16, 2025Updated 10 months ago
- ☆25Mar 8, 2023Updated 2 years ago
- A workflow to create computation-ready metal-organic framework database.☆32Oct 9, 2025Updated 4 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆28May 8, 2025Updated 9 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Feb 23, 2026Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago