AMS2022及其以前的版本中find_bond不能识别跨越Cell的键

作者回复:

This is correct.

In AMS2023 find_bond() will also work for periodic bonds. Note that this mainly works if one calls e.g. get_main_molecule() on an AMSResults (where AMS has already determined the periodic bonds).

The PLAMS guess_bonds() feature does not work for periodic bonds, also not in AMS2023. I've added an example at https://www.scm.com/doc.2023/plams/examples/ConvertToAMSRKFTrajectory.html for how to convert from an external format to AMS format with bond guessing. But this only works in AMS2023.