Digichem. Computational Chemistry Simplified
 
 

Easy-to-use interfaces, automated processing, and highly scalable. Digichem makes molecular modelling a breeze.

Designed for Chemists. Built for Productivity

Whether you’re running a single molecular simulation or managing large-scale screenings across thousands of compounds, Digichem makes it easy to focus on the science, not the setup.

Lightning Fast
Submit, monitor, and manage all your computational tasks in the blink of an eye using Digichem’s intuitive interface.
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Easy As Pie
Use our graphical user interface for ease or command-line tools for power, whichever suits your style.
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Completely Automated
Define calculation chains in advance, and let Digichem handle queuing, execution, and error handling.
Smart With Data
Digichem collects, formats, and stores results automatically, producing clear reports in PDF, CSV, and searchable database formats. Perfect for carrying out your own analysis, sharing with collaborators, or complying to FAIR data practices.
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Upgrade your existing workflow

Digichem connects to the computational programs that you're already using, managing them on your behalf for a stress-free experience. Digichem comes out of the box with support for:

Four computational engines

Don't have access to Gaussian, Orca, or Turbomole? No worries, we've got you covered. All copies of Digichem come preinstalled with the open-source PySCF computational engine, completely for free! See what PySCF can do for you.

Is your favourite program not supported yet? Why not let us know and we'll get right on it.

Two rendering engines

For the generation of publication-ready 3D renders, Digichem gives you a choice of two different rendering engines. Visual Molecular Dynamics (VMD) is free for research use, is lightning fast, and has been a staple of computational chemistry publications for years. Blender, using the Beautiful Atoms plugin, is a relative newcomer to the publication world but offers unrivalled rendering quality. Even better, a copy of Blender is bundled inside your Digichem distribution automatically, all for free!

And two resource managers

Digichem runs on your normal computational server, and automatically interfaces to you server queues. For full ease of mind, Digichem supports both of the two most popular resource managers.

Please note that Digichem is in no way affiliated with Gaussian, Turbomole, Orca, Blender, Beautiful Atoms, VMD, SLURM or any distribution of PBS, and relevant trademarks are held by their respective owners.
We worry about security, so you don't have to
 
All Digichem traffic is encrypted with Transport Layer Security (TLS), and you keep the same login credentials your normally use.

Computational chemistry for everyone

Whether you're working in academia or industry, Digichem helps you manage large-scale calculations with ease. Reduce manual processes, eliminate errors, and accelerate discovery.

Pharmaceutical R&D
Pharma R&D
Run high-throughput screening with minimal manual oversight.
Academic Research
Academic Research
Accelerates thesis work and computational studies
Photonic Materials
Photonics
Simulate molecular properties at scale.
Chemical Engineering
Chemical Engineering
Model complex systems with reliability,

"The potential of the program to streamline the computational process was immediately obvious, and I was particularly impressed by the automated reporting and image generation features."

Prof. Hugo Bronstein

| University of Cambridge

The ability to submit multiple simulations simultaneously has proven particularly useful!

Prof. Matthew Fuchter

| University of Oxford

I was very impressed with the novel approach to handling calculations that they had adopted, and it was immediately obvious how this new workflow would be much easier for new practitioners to learn

Prof. Zac Hudson

| University of British Columbia

“Incredibly simple to use and helps massively with file organisation too. Digichem has become my go-to for routine DFT calculations. Highly recommend!”

Hamish Trowell

(PhD Student) | Imperial College London

"I found it great! It would be perfect for those who are new to computational chemistry in my research group."

Lucy Walker

PhD Student | University of Cambridge

“Never completed a computation before. Eager to learn and try to incorporate it into my research. The examples are excellent.”

Dr. Alex Loch

UK IC Fellow | University of Glasgow

“I couldn’t get ADC2 and CC2 jobs in Turbomole running properly with manual job submission on our server. ADC2 and CC2 are no problem with Digichem anymore.”

Andre Jung

PhD Student | KIT

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Digichem eliminates repetitive manual processes, reduces the risk of error, and accelerates your research. It’s the digital lab assistant every computational chemist needs.
Trusted by Scientists, Built for Scalability
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From academic institutions to commercial R&D teams, Digichem supports cutting-edge research at every level. Scalable, robust, and backed by expert documentation, Digichem is ready to grow with your projects.
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Digichem is your digital lab assistant—automating complexity so you can focus on discovery.

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