Chemistry

CSC supports computational chemistry and related sciences in many ways. We provide a large selection of preinstalled software on our supercomputers, instructions to run installed programs, and consulting (via our service desk). We also coordinate software consortia and organize training events.

Getting started with CSC's services

Most of our services are free for academic researchers in Finland, but require a CSC user account.

Chemistry software and databases

The chemistry software list shows the chemistry-related software that is available on our supercomputers. You can view all the available software on the same page in alphabetical order, sorted by license or by the supercomputer it is installed on.

A separate page presents our chemistry databases and selected free database resources from the web.

Guides and tutorials

Guides to our services, lots of tutorials as well as FAQs can be found on docs.csc.fi.

Training and materials

This training and materials are useful for chemists in particular:

• Upcoming trainings
• Selected training materials and webinar recordings on using CSC's resources
• Tutorial on accessing CSC's services with the NoMachine remote desktop client (recommended!)
• Materials of Scripting Techniques workshop introducing efficient command line usage
• Spring School on Computational Chemistry – annual four-day intensive hands-on school

Recently, machine learning methods have also become increasingly relevant in chemistry. Have a look at the tutorial on machine learning in chemistry on Jupyter Notebook or the NOMAD analytics toolkit for inspiration.