AI usage in the course

We allow for the usage of artifical intelegence (AI) and large language models (LLM) in the course. In fact, some assignments wil require it. Learning to use AI is an emerging skill. We are happy to meet and help with these tools during office hours or after class.

Be aware of the limits of Al and LLM’s:

  • If you provide minimum effort prompts, you wil get low quality results. You will need to refine your prompts in order to get good outcomes and progress in your mathematical, computational, and model thinking. This will take work!

  • Don’t trust anything it says. If it gives you a number or fact, assume it is wrong unless you either know the answer or can check it with another source. You wil be responsible for any errors or omissions provided by the tool. it works best for topics you understand.

  • Al is a tool, but one that you need to acknowledge using. Please include a paragraph at the end of any assignment that uses Al explaining

    • what LLM model you used and which version

    • what you used the Al for (Use the checkbox form below) and what prompts you used to get the results. Failure to do so is in violation of academic honesty policies.

  • Be thoughtful about when this tool is useful. Don’t use it if it isn’t appropriate for the case or circumstances

When using AI, please fill out the following check-box list and attache it to your reports.

Checkbox to report onevery lab and lab report.

Not having the checkbox attached, will unvalidate the report.

Use AI to generate code input files

cif2cell

What number identifyer has AlSi in the materials project? - In case you do not want to go in to materials project, you can ask ChatGPT about the identifyer and use this in the provided jupyter notebook.

ChatGPT-Answer: The identifier for AlSi in the Materials Project database is mp-1021666. You can look it up on the Materials Project website to access detailed crystallographic and materials properties data.

Quantum Espresso

Can you create the input file to calculate Aluminium electronic structure with the help of Quantum Espresso? - gives you a detailed input file for quantum espresso that you can run immediatly. It even provides a explanation of the parameters.

Can you run the self-consistent calculation with this input file and tell what is the total energy? - LLM’s have no cabability to run the code. However, it gives instructions how you run it and where you find the desired property (here total energy).

What is the meaning of the ibrav input parameter in &SYSTEM list in the Quantum Espresso code? - Gives you information about certain inout parameter in the Quantum Espresso code.

Lammps

Can you create the input file to perform molecular dynamics with the help of Lammps - Same as for Quantum Espresso, LLM’s can be used to generate input file for Lammps. Here, we are interested on the molecular dynamics of benzene.