Workflow

Cutting-Edge Free Tools To Unlock the Power of Computational Chemistry

Artifical Inteligence, Computational Chemistry, Machine Learning, Neural Networks, Open Source, Software, Tools, Tutorials /

List of free and open source software, and resources for Computational Chemistry and Materials Science. These codes can run from a regular laptop to the most expensive HPC cluster in the world. These tools are really powerful and versatile, but also have an entry barrier, not very difficult to overcome though with a bit of effort, so whether you’re a seasoned computational chemist or just starting out in the field, you’re sure to find something here that will pique your interest.

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How to Work with JupyterLab Notebooks on Remote Servers In your Local Machine

Computational Chemistry, Workflow /

The idea is to work on a remote server, using the Python virtual environments installed there, but as snappy as if you were working in your local machine; very convenient specially when your workflow requires graphic visualization, your local machine does not have the required resources, or you simply want to have everything in one place and work from anywhere.

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