The following examples show how to set up complete optimization workflows with the package.
All example scripts are located in the package’s
examples/ folder and are thoroughly commented.
As such, we recommend an IPython shell, or a text editor of your choice to follow the scripts line by line.
- 5.1. Parameterization of a Lennard-Jones Engine for Argon
- 5.2. Parameterization of a Water Force Field with ReaxFF
- 5.3. Refitting HF Charges with the ACKS2 Model