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Ready to Transform Your Workflow?
Digichem is your digital lab assistant - automating complexity so you can focus on discovery.
Straight from the source
After each calculation, Digichem automatically parses the raw output files to extract the data you need. Numerical results such as vibrational frequencies, orbital energies and excited states are all parsed, along with crucial metadata like the DFT functional and basis set.
PDF reports for reading like a human
Humans read documents, not data. That’s why the Digichem report will become your new favourite way to read calculation results. All of the most important data from each calculation summarised in an easy to read and recognisable format.
See the examples for yourself
Renders bundled automatically
Reports aren’t only for numerical results. 3D renders of your molecules and densities are included too, so you can see what you’ve calculated. For each image, we take a snap at 4 different angles to maximise visibility for those more complex structures.
See more of the renders
Graphs for visual data
For data that’s best shown as a graph, we use a graph. Orbitals are displayed in a stacked energy diagram, optimisation convergence is tracked in a plot, and excited states are visualised in a Jablonksi diagram.
Data files for reading like a machine
Digichem doesn’t cut you out of the loop. Want to perform your own post-processing or analysis? No problem, you still have access to the raw calculation output if you want. For graphing and analysis, Digichem saves all of its parsed data to individual CSV files for easy importing into your favourite spreadsheet program.
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
10.0
The ability to submit multiple simulations simultaneously has proven particularly useful!
Prof. Matthew Fuchter
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
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
10.0
I found it great! It would be perfect for those who are new to computational chemistry in my research group.
Lucy Walker
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
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