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 * Additional
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 * Home
 * News
 * Documentation
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 * DL-FIND
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 * Home
 * News
 * Documentation
 * Forum
 * Development
 * Citation
 * DL-FIND
 * Download


 * Home
 * News
 * Documentation
 * Forum
 * Development
 * Citation
 * DL-FIND
 * Download

 * Home
 * News
 * Documentation
 * Forum
 * Development
 * Citation
 * DL-FIND
 * Download




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.




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.

Get ChemShell



LATEST NEWS


EXASCALE MATERIALS MODELLING VACANCY

Mar 4, 2022

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

Dec 23, 2021

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

Aug 31, 2021

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

View all news


FORTHCOMING EVENTS


EASTER

Event date - April 1, 2025

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HALLOWEEN

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GUY FAWKES NIGHT

Event date - November 5, 2025

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