Imagine you're designing a chemical plant and need to understand thousands of possible reactions happening inside a reactor. Right now, scientists have to map out each reaction pathway by hand — like solving an enormous jigsaw puzzle one piece at a time. AutoCheMo built software tools that do this mapping automatically, turning weeks of manual work into hours of computer simulation. The results were folded directly into a commercial software package (ADF Modelling Suite) that chemical engineers already use daily.
Designing chemical reactors and scaling new chemical processes requires understanding complex reaction networks — thousands of possible reactions interacting in ways that are hard to predict. Today, mapping these networks requires extensive manual effort by specialist scientists, making simulations slow, expensive, and sometimes completely unfeasible for complex systems.
The project built automated tools for generating chemical models from molecular simulations, extending three core methods (ChemTraYzer, ReaxFF, transition state theory) and addressing their main limitations. These improvements were integrated into yearly releases of the ADF Modelling Suite, a commercial simulation software package, as confirmed by the demo deliverable.
If you are a petrochemical company dealing with unpredictable side reactions in your cracking units — this project developed automated reaction network tools built on ReaxFF molecular dynamics that map out complex reaction pathways without manual intervention. The methods are already integrated into the ADF Modelling Suite, a commercial product from the consortium's coordinator SCM.
If you are a specialty chemicals producer struggling to predict how new formulations behave under process conditions — AutoCheMo extended ChemTraYzer and Bayesian inference methods to automatically generate reliable chemical models from molecular simulations. These tools reduce the trial-and-error cycles needed before committing to expensive pilot runs.
If you are a process engineering firm whose modellers spend weeks manually building reaction networks for client projects — this project tackled exactly that bottleneck. The 4 research work packages each addressed a specific limitation in existing methods, and yearly releases of the ADF Modelling Suite incorporated these improvements directly.
Pricing is not disclosed in the project data. The software is commercially sold by SCM (Software for Chemistry & Materials BV), a Dutch SME that coordinated this project. You would need to contact SCM directly for licensing terms and pricing tiers.
One of the 4 research work packages specifically addressed scaling towards extended systems, which was identified as a key limitation of existing methods. The project aimed to make automated reaction network generation feasible for larger, more complex systems than previously possible.
SCM (Software for Chemistry & Materials BV) coordinated the project and integrates results into their commercial ADF Modelling Suite. Based on available project data, the novel methods developed with Ghent University and RWTH Aachen are distributed through SCM's commercial software releases.
The project extended three established methodologies: ChemTraYzer for reaction network exploration, ReaxFF reactive force fields for molecular dynamics, and transition state theory for reaction rate prediction. Each was improved to address its main limitations — scaling, reliability, and quantum-mechanical accuracy respectively.
The project ran from 2018 to 2022 and produced yearly releases of the ADF Modelling Suite incorporating the new methods. Since the project is closed and the software was commercially released during the project, these capabilities should be available in current ADF Modelling Suite versions.
The project included academic and industrial specialist courses, workshops, and training events as part of the MSCA-ITN training network. SCM, as the commercial software vendor, typically provides product support through their standard channels. Based on available project data, 10 deliverables were produced during the project.
This is a lean, focused consortium of 3 partners across 3 countries: the Dutch software company SCM (an SME) that coordinates and commercializes results, plus two strong academic groups — Ghent University's Center for Molecular Modeling in Belgium and RWTH Aachen's Leonhard group in Germany. The 33% industry ratio is meaningful because the single industry partner is the coordinator and software vendor, meaning research outputs flow directly into a commercial product. For a business buyer, this structure is reassuring: the people building the science are the same people shipping the software, with no translation gap between lab and product.
SCM (Software for Chemistry & Materials BV) in the Netherlands — a commercial software company. Reachable through their product website at scm.com.
Want to explore how automated chemical modeling can cut your R&D simulation time? SciTransfer can arrange a direct introduction to the AutoCheMo team and help you evaluate fit for your specific process challenges.
