Developing Large Language Models for Quantum Chemistry Simulation Input Generation

In addition to the code for our system architecture, we include the datasets described in the study, which can be used for further research. The repository also contains some generally helpful classes.

To reproduce the results from our study, refer to the Scripts folder, where we explain the scripts used to run our experiments and gather data. For more insight into the classes used and how to implement them in your own research, refer to the Classes folder. We for instance show how to easily use our rule-based system to generate different calculations.