Hi,

The script attached can be used to determine which force field to use with a given crystal structure. It optimizes the structure with different force fields and calculates the relative changes for each cell parameter.

As input, it takes a crystal structure in a document named structure.xsd. It can be customized to accept other document names by editing the script and changing the name in line 35.

The results (optimized structures and relative cell parameters changes) are saved to a study table document.

Best regards,
Carlota