Computational chemistry for everyone

In Digichem, you manage the entire computational pipeline from a single program. Submit, monitor and analyse your calculations from the same interface, all without having to touch a command line.

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Easy to learn

No need for complicated SOPs or lengthy training inductions, Digichem lets you learn as you go.

Easy to use

Reduce the amount of time you spend managing data and leave more for science.

Easy to get right

Cut-out setup mistakes and run calculations without errors, the first time.

Designed by 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.

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Your command centre

Gone are the days of mandatory SSH connections and text terminals; view your entire computational empire straight from the dashboard. See at a glance which jobs require attention or are ready for analysis. Critical server information is only ever a click away.

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Ready when you are

Draw your structures in the molecular sketcher and pick your calculations from the pre-built method library. Define calculation chains in advance, and let Digichem handle queuing, execution, and error handling.

Jobs

Your watchful guardian

Forget about querying your job scheduler, Digichem keeps track of your calculations for you. Get instant updates as your jobs progress without having to log in to your cluster. On Digicloud, you don’t even need to check when your job is complete; we’ll send you an email with your results when they’re ready.

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Smart with data

When your data is ready, view it all directly from the app. Check out the calculation report for a comprehensive overview of the calculation results, or run queries against the built-in database for more in-depth analysis.

Queue up calculations in advance

Molecular simulations are rarely run in isolation. More often, the start of one calculation will depend on the output of another, and molecules might be compared to other structures as part of a screen. Digichem makes this pattern trivial to implement through its advanced queuing system. You define calculation chains in advance, and Digichem handles the busywork of linking them together.

Step 1: As many molecules as you can dream of

In Digichem, it's just as easy to submit 1 molecule as it is a thousand. Queue up your entire computational screen at once, and Digichem will submit each of your molecules in parallel. That means each molecule runs independently of the others, so your pipeline won't get blocked if just one molecule crashes.

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Step 2: Investigate everything

Select all the properties you're interested in at submit time. Each calculation will be run in series using the output structure from the previous step, meaning you can safely queue up property calculations after geometry optimisations. You can even freely mix calculations with different calculation engines, and Digichem will keep everything working smoothly.

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Step 3: Worry not

Once you click Submit, your work is done. Digichem will handle the setup, running, and clean-up of each calculation in-turn, all without requiring any human intervention. All you need to do is interpret the results.

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Don't just take our word for it

Cambridge
10.0

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
Oxford
10.0

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

Prof. Matthew Fuchter
az-university-of-british-columbia-logo
10.0

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
Imperial-College-London-logo1
9.7

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
Cambridge
10.0

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

Lucy Walker
glasgow
10.0

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

Dr. Alex Loch
kit
10.0

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

See what else Digichem has to offer

Digicloud

Your new home for computations; a fully managed computational cluster in the cloud.

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Fully interactive interface

Manage the entire computational pipeline from a single program, all without having to touch a command line.

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Calculation chaining

Queue-up chains of calculations in advance and let Digichem handle the submission process.

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Automated result processing

Digichem parses and collates the data from each of your calculations automatically.

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Publication ready renders

Automatically generate stunning 3D renders of your molecules and densities.

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And so much more...

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Ready to Transform Your Workflow?

Digichem is your digital lab assistant - automating complexity so you can focus on discovery.

Try it for yourself (it's free)
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