Get the full picture of your reaction

ChemShell lets you model complex chemical systems with efficient methods that scale from your desktop to massively parallel supercomputers.

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The best of both worlds

ChemShell combines highly accurate quantum mechanical calculations with a fast molecular mechanical environment (QM/MM) to focus your computing resources where you need them most.

Plug and play

ChemShell lets you mix and match your favourite quantum and classical packages and takes care of all communication and data handling between them. No interface? No problem! You can integrate a new package with one simple script.

Advanced materials modelling

ChemShell provides tools for investigating defects, localised electronic states, sorbed species and catalytic reactions on surfaces, with models for covalent and ionic systems.

Get the answers you need

ChemShell provides a suite of advanced modelling methods for geometry optimisation, energy surface mapping, molecular dynamics, monte carlo, free energy methods, excited states and more, all available for quantum, classical and hybrid QM/MM calculations.

Everything’s a script

Forget arcane input files and fiddly geometry specifications. ChemShell lets you take control with its new Python-based user interface. Python is easy to learn, easy to write, and incredibly powerful.

Latest news

Exascale materials modelling vacancy

We are looking for a postdoc to join the Computational Chemistry Group at STFC Daresbury Laboratory to work on multiscale materials ...

Py-ChemShell 2021 released

We are delighted to announce the release of Py-ChemShell 2021 (v21.0), the third beta release of the Python-based version of ChemShell.

Geometry optimisation based on machine learning

Johannes Kästner's group at the University of Stuttgart have extended DL-FIND to use Gaussian-process regression (GPR) to search for ...

Forthcoming events

Easter

Easter

Event date - April 1, 2025

Event time - 10:00 am

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Halloween

Halloween

Event date - October 31, 2025

Event time - 10:00 pm

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Guy Fawkes Night

Guy Fawkes Night

Event date - November 5, 2025

Event time - 5:00 pm

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